GaMD config file

From: Francesco Pietra (
Date: Mon Jan 20 2020 - 15:43:10 CST

I am asking advice from people familiar with GaMD.

When starting GaMD from a system already subjected to normal MD production,
which part of the normal MD config file should be retained in addition to
the GaMD parameters

accelMD on
accelMDdihe on
accelMDdual on
accelMDOutFreq 10
accelMDG on
accelMDGcMDPrepSteps ....
accelMDGcMDSteps ....
accelMDGEquiPrepSteps ....
accelMDGEquiSteps .......
# accelMDGRestart on

or GaMD is intended not to take advantage of previous MD production? I
tried a combination of MD and GaMD parameters. It goes on, but it seems to
create some confusion. with .restart.coor .restart.vel .restat.xsc files in
addition to the .gam file

francesco pietra

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