[gmx-users] Quesion about solvent simulation

PeiQuan Chen gromacs at 163.com
Thu Apr 17 14:41:01 CEST 2003

Dear gmx-users:
   I have do another MD on a CH2Cl2 box that contain 216 molecules!Accroding the literature I have used the oplsaa force
field to do the simulaton, and fixed the molecules geometry(Cl-CH2-Cl 111.82;CH2-Cl 1.772) used the constraints(shake) algorithm as you do in the dmso and methol.The molecules geometry data and opls parameters for the CH2Cl2 is obtained in the JACS,1994,116,3494-3499. The simulational result is following: 

                MD        expt.
 Density:      1303 g/l        1325.5 g/l
 DHvap         27.4 KJ/mol      28.5  KJ/mol

Becasuse I am a freshman in this field, I don't know whether this result is good. Can anybody give me some hints. If the result is sound well, I will send the result to the www.gromacs.org.

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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