Re: [AMBER] TI calculation using softcore potentials. simultaneous density and temperature equilibration

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Fri, 9 Jul 2010 22:22:01 -0700

> As the manual script shows, constant V equ is essential to place the adding
> solvate to reasonable positions and regulate the temperature at the same
> time. I have make a trail to directly heat the system after minimization
> with constant pressure, but this work failed for some atoms with unlimited
> rate (*****). I assume the heat precedure makes the system unstable when it
> go along with constant pressure.

In this case one needs to warm slowly, then it should be ok.


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Received on Fri Jul 09 2010 - 22:30:03 PDT
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