Re: [AMBER] TI method with combination of restrained MD in pmemd.cuda of AMBER18

From: David Case <>
Date: Thu, 27 Dec 2018 14:25:54 +0000

On Wed, Dec 26, 2018, wrote:
>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


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Received on Thu Dec 27 2018 - 06:30:03 PST
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