Re: [AMBER] REMD equilibration restart

From: Carlos Simmerling <>
Date: Mon, 31 Jan 2011 12:28:32 -0500

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" <> wrote:

Hello carlos

I am doing a trail run for REMD I have taken 8 replicas minimum temperature
and maximum is 492.7
I have am running two REMD one for phosphorylated and second for
I am equlibrating it for 1ns. Unphosphorylated ran successfully but
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
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
> more detail? you n...
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Received on Mon Jan 31 2011 - 09:30:06 PST
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