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#ifndef _WATER_MD_ |
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#define _WATER_MD_ |
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|
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molecule{ |
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name = "Cl"; |
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nAtoms = 1; |
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atom[0]{ |
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type = "Cl"; |
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position(0.0, 0.0, 0.0); |
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} |
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} |
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|
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molecule{ |
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name = "SSD_E"; |
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nAtoms = 1; |
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atom[0]{ |
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type = "SSD_E"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
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} |
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|
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molecule{ |
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name = "SSD_RF"; |
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nAtoms = 1; |
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atom[0]{ |
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type = "SSD_RF"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
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} |
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|
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molecule{ |
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name = "SSD"; |
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nAtoms = 1; |
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atom[0]{ |
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type = "SSD"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
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} |
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|
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molecule{ |
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name = "SSD1"; |
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nAtoms = 1; |
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atom[0]{ |
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type = "SSD1"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
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} |
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|
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molecule{ |
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name = "TIP3P"; |
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nAtoms = 3; |
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atom[0]{ |
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type = "O_TIP3P"; |
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position( 0.0, 0.0, -0.06556 ); |
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} |
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atom[1]{ |
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type = "H_TIP3P"; |
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position( 0.0, 0.75695, 0.52032 ); |
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} |
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atom[2]{ |
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type = "H_TIP3P"; |
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position( 0.0, -0.75695, 0.52032 ); |
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} |
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|
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nRigidBodies = 1; |
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rigidBody[0]{ |
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nMembers = 3; |
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members(0, 1, 2); |
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} |
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|
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nCutoffGroups = 1; |
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cutoffGroup[0]{ |
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nMembers = 3; |
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members(0, 1, 2); |
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} |
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} |
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|
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molecule{ |
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name = "TIP4P"; |
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nAtoms = 4; |
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atom[0]{ |
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type = "O_TIP4P"; |
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position( 0.0, 0.0, -0.06556 ); |
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} |
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atom[1]{ |
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type = "H_TIP4P"; |
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position( 0.0, 0.75695, 0.52032 ); |
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} |
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atom[2]{ |
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type = "H_TIP4P"; |
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position( 0.0, -0.75695, 0.52032 ); |
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} |
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atom[3]{ |
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type = "EP_TIP4P"; |
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position( 0.0, 0.0, 0.08444 ); |
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} |
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nRigidBodies = 1; |
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rigidBody[0]{ |
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nMembers = 4; |
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members(0, 1, 2, 3); |
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} |
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|
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nCutoffGroups = 1; |
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cutoffGroup[0]{ |
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nMembers = 4; |
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members(0, 1, 2, 3); |
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} |
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} |
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|
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molecule{ |
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name = "TIP5P"; |
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nAtoms = 5; |
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atom[0]{ |
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type = "O_TIP5P"; |
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position( 0.0, 0.0, -0.06556 ); |
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} |
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atom[1]{ |
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type = "H_TIP5P"; |
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position( 0.0, 0.75695, 0.52032 ); |
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} |
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atom[2]{ |
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type = "H_TIP5P"; |
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position( 0.0, -0.75695, 0.52032 ); |
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} |
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atom[3]{ |
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type = "EP_TIP5P"; |
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position( 0.57154, 0.0, -0.46971 ); |
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} |
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atom[4]{ |
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type = "EP_TIP5P"; |
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position( -0.57154, 0.0, -0.46971 ); |
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} |
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nRigidBodies = 1; |
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rigidBody[0]{ |
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nMembers = 5; |
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members(0, 1, 2, 3, 4); |
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} |
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|
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nCutoffGroups = 1; |
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cutoffGroup[0]{ |
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nMembers = 5; |
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members(0, 1, 2, 3, 4); |
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} |
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} |
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|
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molecule{ |
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name = "SPCE"; |
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nAtoms = 3; |
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atom[0]{ |
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type = "O_SPCE"; |
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position( 0.0, 0.0, -0.06461 ); |
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} |
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atom[1]{ |
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type = "H_SPCE"; |
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position( 0.0, 0.81649, 0.51275 ); |
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} |
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atom[2]{ |
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type = "H_SPCE"; |
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position( 0.0, -0.81649, 0.51275 ); |
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} |
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nRigidBodies = 1; |
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rigidBody[0]{ |
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nMembers = 3; |
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members(0, 1, 2); |
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} |
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|
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nCutoffGroups = 1; |
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cutoffGroup[0]{ |
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nMembers = 3; |
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members(0, 1, 2); |
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} |
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} |
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|
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molecule{ |
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name = "SPC"; |
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nAtoms = 3; |
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atom[0]{ |
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type = "O_SPC"; |
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position( 0.0, 0.0, -0.06461 ); |
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} |
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atom[1]{ |
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type = "H_SPC"; |
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position( 0.0, 0.81649, 0.51275 ); |
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} |
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atom[2]{ |
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type = "H_SPC"; |
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position( 0.0, -0.81649, 0.51275 ); |
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} |
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nRigidBodies = 1; |
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rigidBody[0]{ |
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nMembers = 3; |
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members(0, 1, 2); |
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} |
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|
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nCutoffGroups = 1; |
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cutoffGroup[0]{ |
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nMembers = 3; |
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members(0, 1, 2); |
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} |
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} |
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|
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molecule{ |
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name = "DPD"; |
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nAtoms = 1; |
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atom[0]{ |
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type = "DPD"; |
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position(0.0, 0.0, 0.0); |
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} |
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} |
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|
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#endif |
