Thank you very much for your suggestion.
Keigo Gohda
-----Original Message-----
From: David Case <david.case.rutgers.edu>
Sent: Thursday, December 27, 2018 11:26 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] TI method with combination of restrained MD in
pmemd.cuda of AMBER18
On Wed, Dec 26, 2018, kegohda2kegohda.mx5.canvas.ne.jp wrote:
>
>&rst
>iat
>r1 - r4
>rk2, rk3
>/
>" 4. nmropt > 1 Support is not currently available for nmropt > 1. In
>addition for nmropt = 1 only features that do not change the underlying
>force field parameters are supported. For example umbrella sampling
>restraints are supported as is Jarzynski sampling as well as simulated
>annealing functions such as variation of Temp0 with simulation step.
>However, varying the VDW parameters with step is not supported."
The restraint listed above does not change the force field: it just adds a
restraint term. So you should be fine. Don't be afraid to experiment.
...dac
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Received on Fri Dec 28 2018 - 05:00:02 PST
