Re: [AMBER] Problem with TI minimization

From: David Case via AMBER <>
Date: Fri, 2 Sep 2022 20:24:55 +0000

> ntr = 1, restraint_wt = 100.00,
> restraintmask='!:WAT',

   This is very high restraint weight; are you sure that you don't want any
of the waters to move?

Sorry: I missed the "!" character. Still, if you want to minimize waters, be sure that SHAKE is turned on (ntc=ntf=2).
[Not setting this can sometimes, but not aways, cause problems.]


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Received on Fri Sep 02 2022 - 13:30:04 PDT
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