[gmx-users] DispCorr = EnerPres

[David van der Spoel]

On 14 Oct 2002, A. und B. Nick wrote:

>
>Dear all, 
>
>if  I run a MD job using the DispCorr parameter equal EnerPres,
>how can I obtain the energies and pressure values that were
>applied during the simulation?
energy is stored as LJ-LR in the edr file. Pressure is written down once
at the first step in the log file.


Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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