On 8/29/17 1:47 AM, Simon Kit Sang Chu wrote:
Dear every user,
I am using Andersen thermostat and nstcomm should be set to 1 (step).
However, after specifying nstcomm = 1, an error has returned -
nstcalenergy cannot be smaller than nstcomm. GROMACS automatically sets it
to nstcalenergy step.
Hi,
Firstly, you should confirm your gromacs version, gromacs 5.x certainly
includes nstcalenergy options in .mdp file. So you must set nstcalenergy=1
while the default value is 10 in .mdp if you want to nstcomm=1.
thanks
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Dear every user,
I am using Andersen thermostat and nstcomm should be set to 1 (step).
However, after specifying nstcomm = 1, an error has returned -
nstcalenergy cannot be smaller than nstcomm. GROMACS automatically sets it
to nstcalenergy step.
I fail to search for "nstcalenergy" in neither m