Thanks for reply.I was just confused about normal MD and REMD temp0 and tempi,
now I am not.Thanks once again
> 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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Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
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Received on Mon Jan 31 2011 - 20:00:03 PST
