[gmx-users] DispCorr = EnerPres

David van der Spoel spoel at xray.bmc.uu.se
Mon Oct 14 21:59:55 CEST 2002

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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