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<mailto: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<mailto:mstu...@slb.com>
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