[gmx-users] fcstep value for shell particles

[Berk Hess]

Hi,

fcstep is only relevant for flexible constraints (hence the fc in the step).
It does not affect shells.

Berk

From: mstukan at slb.com
To: gmx-users at 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

mstukan at 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

mstukan at slb.com

 

 		 	   		  
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