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
[email protected] <mailto:[email protected]>
--
-----------------------------------------------
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
[email protected] http://folding.bmc.uu.se/
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