Re: [AMBER] constant pressure

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Sun, 4 Dec 2011 20:10:05 -0800

> Dear Prof. Ross , if I understood correctly I make the changes for the no
> shake ntc=1 ntf=1 (for the warming step and also for equilibration ) with
> time step dt=0.001

I think with dt=1fs, ntc=2 is indicated.

> and after heating I used ntx=5 with irest=1 .



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Received on Sun Dec 04 2011 - 20:30:02 PST
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