[gmx-users] christoph.freudenberger help me please!

PeiQuan Chen gromacs at 163.com
Wed Apr 16 12:22:01 CEST 2003

Dear christoph.freudenberger:
  I have downloaded the Acetonitrile solvent box that you make in the www.gromacs.org,
and run a 3000ps MD on it.At last I have following your instructions to use the g_energy to 
calculate the potential enenergy! The result is as follow:

Statistics over 3000001 steps [ 0.0000 thru 3000.0002 ps ], 1 data sets

Energy                      Average       RMSD     Fluct.      Drift  Tot-Drift
Potential                  -9147.37    61.3934    61.3661  0.0021147    6.34409

gcq#94: "Once Again Let Me Do This" (Urban Dance Squad)

so the DHvap can be caculated as the following:

DHvap=RT-Epot=[8.314*300-(-9147.37)] (J/mol)= 11.641 KJ/mol.
And that you result is DHvap=32.82 KJ/mol.

Can you tell me where is my wrong?

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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