Hi,
fcstep is only relevant for flexible constraints (hence the fc in the step).
It does not affect shells.
Berk
From: mstu...@slb.com
To: gmx-users@gromacs.org
Date: Tue, 22 Jun 2010 12:25:29 +0200
Subject: [gmx-users] fcstep value for shell particles
Dear all,
I am trying to
perform a simulation with polarizable model using Drude shell particle
approach. What should be the optimum value of fcstep if my shell particle has
zero mass? As far as I can understand, the default value for
fcstep is 0, but can’t understand what does it mean from the
computational point of view.
Let say, what should be
fcstep value if one would like to run SW water model by van Maaren and van der
Spoel?
Many thanks 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
mstu...@slb.com
=============================================
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
mstu...@slb.com
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