On Thu, Nov 10, 2011, Giovanni Pavan wrote:
>
> equil SAM
> &cntrl
> ntp=1,
> ntr=1,
> /
>
> What is really curious...is that it seems that the problem occurs only at
> the restart
This has the hallmarks of a problem with the restraint coordinates: in the
restart run, what file are you using for the -ref flag? If it is not the
same file as that for the -c flag, run an experiment to see if the problem
goes away when -ref and -c point to the same file.
This is just a guess, but it's simple to check.
....dac
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Received on Thu Nov 10 2011 - 05:30:08 PST
