Hello,
I have a problem in restarting pH-REMD simulations. My calculations were
killed for a hardware problem, and now I have to restart them. But I guess
the calculations stopped right during the writing the rst7 files, because
when I tried to restart using them, I got:
begin time read from input coords = 20280.000 ps
| ERROR: Duplicate pHs in pH-REMD
because actually 5 out of 6 replicas are restarting from time=20300.000 ps,
while 1 of them is restarting from time=20280.000 ps. I (childishly maybe)
then tried to restart all of them from time=20280.000 ps, by writing out
the corresponding frame from the nc files. What I get now is:
| ERROR: I could not find enough velocities in ph4.5.rst7
So obviously I'm missing a way to write the velocities in those rst7 files.
Is this the way to proceed to restart my simulations? Or is there a better
way?
I hope I made my problem understandable.
Thank you!
Elisa
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Received on Fri Sep 08 2017 - 06:00:04 PDT
