[gmx-users] (no subject)
HZHANG020 at e.ntu.edu.sg
Sun Jun 8 08:51:04 CEST 2014
Dear gromacs user:
In the online manul it says "the frequency for writing dH/dlambda and possibly Delta H to dhdl.xvg, 0 means no ouput, should be a multiple of nstcalcenergy". But in the tutorial of free energy circulation of methane it use "nstdhdl = 10" and nstcalcenergy is used default, while the default nstcalcenergy is 100. I am little confused why in here the nstdhdl is not a multiple of nstcalcenergy. Can anyone help, thanks a lot.
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