[gmx-users] Three solvent boxs upload to gromacs topologies(CCl4 CHCl3 CH2Cl2)!

PeiQuan Chen gromacs at 163.com
Tue May 20 17:05:01 CEST 2003

Dear gmx-user,
   I have upload three opls-aa or opls-ua rigid model solvent boxs of ccl4,chcl3,ch2cl2. to the gromacs topologies:

   We frist thank you for David,Erik,Christoph Freudenberger's help for developing these boxs.
   I have tested the boxs extensivly now and post the results as follow:

CCl4 512 molecules box:
		  MD		expt.
Density:	1572 g/l	  1594 g/l
DHvap		32.38 KJ/mol	 32.54 KJ/mol

CHCl3 512 molecules box:

		  MD		expt.
Density:	1457 g/l	 1498 g/l
DHvap		30.96 KJ/mol	 31.4 KJ/mol

CH2Cl2 512 molecules box:

		  MD		expt.
Density:	1311 g/l	 1325 g/l
DHvap		28.55 KJ/mol	 29.0 KJ/mol

All the expt. DHvap values refer to 
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell 

Scientific Publications, Oxford, 1985, 300. 

All the expt. Density are take from chemfinder.cambridgesoft.com site

The itp files are suitable for using oplsaa force field. When It come to other force field, you can easily implement by 

changing the L-J parameters from sigma and epsilon to C6 and C12.

Sincerely yours
PeiQuan Chen
PeiQuan Chen 	Department of Chemistry, Nankai University
WeiJin Road 94, TianJin, 300071, P.R.China
phone:	(86)2223506728		Mobile Phone: (+86)13920675030
gromacs at 163.com	

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