Re: [AMBER] Energy minimization script

From: <>
Date: Fri, 22 Jan 2021 18:14:00 -0200

   Thank you very much for your help!


   De: "David A Case" <>
   Enviada: 2021/01/22 12:23:04
   Assunto: Re: [AMBER] Energy minimization script

   On Fri, Jan 22, 2021, wrote:
> I would like to know if I do not mention the flags "ntmin" or "ncyc",
> and only mention imin, maxcyc, ntpr, cut, irest, ntx, ntb and ntr, will
> the program use steepest descent?
   The defaults for parameters you don't specify are listed in the Reference
   Manual, and printed in the mdout file. In your case, the default behavior
   is to run 10 steps of steepest descent, followed by maxcyc - 10 steps of
   conjugate gradients.
> Is it a good choice to change my script to use both steepest descent and
> conjugate gradient?
   It doesn't sound like you need to change your scripts: the defaults
   generally work well. (If the details of the minimization are really
   important to you, you should look into using ntmin=3. But that is an
   advanced option, and is generally not needed.)
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Received on Fri Jan 22 2021 - 12:30:02 PST
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