[gmx-users] fcstep value for shell particles

[Mikhail Stukan]

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<mailto: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<mailto:mstukan at slb.com>

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