[gmx-users] CCl4 Box Question!!!!

PeiQuan Chen gromacs at 163.com
Wed Apr 16 17:38:01 CEST 2003

Dear gmx-users:
  I have do some MD on a CCl4 box that contain 216 molecules!I have used the oplsaa force
field to do the simulaton, and constraint the C-Cl 0.1760nm and the angle parameters of the 
Cl-CT-Cl is  th0=109.5   kth= 653.141.

                MD        expt.
 Density:      1582 g/l        1594 g/l
 DHvap        24.74 KJ/mol    30.0 KJ/mol

I think the DHvap is quite bad constrast to the expt.Can anybody give me some hints how to
give a better result?

Thank you in advance!
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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