[gmx-users] Different impacts in the pressure

[Erik Marklund]

  I guess that could be done with mrun -rerun, where you would have to 
rerun with only the interaction you're interested in turned on. Never 
tried it myself though.

Erik

Mikhail Stukan skrev 2010-08-31 15.05:
>
> Dear Gromacs users,
>
> I am quite new in gromacs, so maybe I am missing something obvious.
>
> Is there any standard option/function to calculate different impacts 
> into the pressure tensor (i.e. due to VdW interactions, due to bonded 
> interaction, due to electrostatics etc.) ?
>
> Thanks a lot in advance,
>
> Mikhail
>
> =============================================
>
> Dr Mikhail Stukan
>
> Schlumberger Dhahran Carbonate Research Center,
>
> Dhahran Techno Valley  - KFUPM,
>
> P.O. Box 39011, Dammam / Doha Camp  31942,
>
> Kingdom of Saudi Arabia
>
> Tel: +966 3 331 0300 ext 6182
>
> Fax:+966 3 330 0845
> mstukan at slb.com <mailto:mstukan at slb.com>
>


-- 
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/

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