RNEMD/interfaces/SolvateUsingPackmol.inp

tolerance 4.0
output test.xyz
filetype xyz
structure  Au_Thiols_FullCoverage.xyz
  number 1
  center
  fixed 0. 0. 0. 0. 0. 0.
end structure
structure hexane.xyz
  number 400
  inside box -12.8961549 -10.8980698 -73. 12.8961549 10.8980698 73
end structure

Revision:	1770
Committed:	Tue Jul 24 19:18:19 2012 UTC (13 years ago) by gezelter
File size:	257 byte(s)
Log Message:	Adding some RNEMD interface samples
#	Content
1	tolerance 4.0
2	output test.xyz
3	filetype xyz
4	structure Au_Thiols_FullCoverage.xyz
5	number 1
6	center
7	fixed 0. 0. 0. 0. 0. 0.
8	end structure
9	structure hexane.xyz
10	number 400
11	inside box -12.8961549 -10.8980698 -73. 12.8961549 10.8980698 73
12	end structure
13