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

[Christoph Freudenberger]

I told you already to be carful with the dimensions:
The output of g_energy is E_pot of the whole system in KJ(!).
To get the KJ/mol value use the -nmol option.
If you used the original box provided in my mecn-package
(300 molecules) the value is ok.

Just for curiosity: What is the density?

PeiQuan Chen wrote:
> 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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-- 
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785