Re: [AMBER] confusion of choosing force field

From: David Case <>
Date: Thu, 28 Feb 2019 23:48:15 +0000

On Tue, Feb 26, 2019, Sasthi Charan Mandal wrote:

>Thank you David and Pavlína for the information. I got your point. And I
>have seen of choosing the force field for protein and DNA is inside the
>leaprc.ff14SB.redq file which is reside in the path of $AMBERHOME/dat/leap/cmd
>, although its not recommended.

Ah....good catch. The leaprc.ff14SB.redq file is indeed one of the
old "combined" files, where the label "ff14SB" was (confusingly) used to
label file that had both proteins and nucleic acids in it. Getting rid
of such files was one of the goals of the rebranding scheme we
understook some time ago, but we missed this file.


1. I'll get this file moved to the "oldff" directory, or maybe to
/dev/null, since it genders more confusion than anything else.

2. Thanks for bringing this up, and our apologies for the confusion.


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Received on Thu Feb 28 2019 - 16:00:03 PST
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