Re: [AMBER] AMBER qualitatively compared to other packages

From: George M. Giambasu <giambasu.gmail.com>
Date: Wed, 28 Mar 2018 09:35:21 -0400

To put things straight:

To get the same energies as those from pmemd or sander when using Amber
forcefields in other software (such as NAMD or CHARMM) you will have to
make slight modifications in the respective source codes (...and, of
course, recompile).

See this tutorial I put together some time ago:
http://ambermd.org/namd/namd_amber.html. You may also want to check out
this more recent paper: https://www.ncbi.nlm.nih.gov/pubmed/27787702
(see erratum here https://www.ncbi.nlm.nih.gov/pubmed/28752343).

best,


George

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Received on Wed Mar 28 2018 - 07:00:02 PDT