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 need to tell us how you determined the temperature spacing
> of the replicas. Is the problem that there are no exchanges? or that it
> stopped? and what do you mean by "stopped"?
>
> On Sun, Jan 30, 2011 at 2:45 AM, Sangita Kachhap <sangita.imtech.res.in>wrote:
>
>>
>> Hello all,
>>
>> I am runing REMD, first I was equilibrating it for 1ns but it stoped after
>> ~835ns.
>> I am runing tow separate REMD for am amino acid (one as refrence) in my
>> protein
>> one is runing still.
>> Since in equilinration there is no exchange of replica, So can I restart
>> equlibration from where it has stoped?
>>
>>
>> Can please anybody suggest me?
>>
>> With regard
>> Sangita Kachhap
>> JRF
>> BIC,IMTECH
>> CHANDIGARH
>>
>>
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Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
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Received on Mon Jan 31 2011 - 09:00:02 PST
