Re: [AMBER] .prmtop file not saved

From: David Case <>
Date: Tue, 23 May 2017 20:34:18 -0700

On Tue, May 23, 2017, Shafaq Muzammal wrote:
> Can anybody
> suggest how it should be dealt with as i dont want leap to read any of
> my LYS as CLYS or NLYS?

Edit (a copy of) the leaprc.ff14SB file to change the addPdbResMap array
to not convert terminal lysines to NLYS and CLYS.

(Note that this step is not needed in AmberTools16/17, since the protein
and water/ions files are no longer in the same leaprc.file.)


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Received on Tue May 23 2017 - 21:00:03 PDT
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