Dear Amber developers and users,
I'm now trying to print out force information through MD run.
First, I added "print command" to runmd.F90,
Just before velocity is up-dated in "the step-2".
However, I found this step is offseted by 0.5 * dt.
Then the timing is different of dumping coordinates and velocities.
So, I want to get force information at the same timing
when coorinates and velocities are written down.
I believe if you let me know what subrutine is used to dump these information.
Once I know it, I would call force there and write down f of sander or frc of
pmemd.
Thank you for your guidance.
Yours sincerely,
Ikuo KURISAKI
PS.
I am interested in both of runmd for sander and that for pmemd.
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Received on Sat Apr 27 2013 - 01:30:04 PDT
