On Fri, May 08, 2015, Fatemeh Sadat Alavi wrote:
>
> that's right. I use the new prmtop for heat's step that modified with
> parmed.py and lost some information!
Since we don't know how you modified the prmtop file, we can't help much.
> when I use the original prmtop file, I see running don't complete without
> error!
What is the error you get with the original prmtop file?
>
> nstlim=40000,dt=0.002,
Usual debugging strategy: set nstlim to some small value (like 10 or 100),
and set ntpr=1.
> restraintmask = ':!(:WAT) & !(:Cl-) & !(:Na+)' ! keep solutes fixed,
This looks like it has an extra ":" at the beginning. Just write this:
restrainmask='!:WAT,Na+,Cl-',
....dac
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Received on Fri May 08 2015 - 05:30:04 PDT
