If you were just equilibrating and not yet running remd then just do the
same as for restarting normal md.
On Jan 31, 2011 10:40 AM, "Sangita Kachhap" <sangita.imtech.res.in> wrote:
Hello carlos
I am doing a trail run for REMD I have taken 8 replicas minimum temperature
is
252.8
and maximum is 492.7
I have am running two REMD one for phosphorylated and second for
unphosphorylated.
I am equlibrating it for 1ns. Unphosphorylated ran successfully but
phosphorylated
stopped after ~800ps without any error i think its a cluster error.
Now I want to know can I restart equilibration where it has stopped?
Since equilibration run stopped at final temperature and if I restart
equilibration
here it is not clear to me how I define the temp0 and tempi in
equilibration.medin file.
Here it is not clear to me
I think you got what I want to say.
> it isn't clear to me what you are doing or asking. can you try explaining
in
> more detail? you n...
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Received on Mon Jan 31 2011 - 09:30:06 PST
