AMBER Archive (2008)

Subject: Re: AMBER: # of ligands and receptors in mmpbsa

From: Scott Brozell (sbrozell_at_scripps.edu)
Date: Thu Jul 31 2008 - 21:14:50 CDT

Hi,

On Fri, 25 Jul 2008, Christopher Gaughan wrote:

> In the input file for generating snapshots from a single directory, there is
> a part where you can specify which atoms are part of the receptor and those
> that are part of the ligand as in:
>
> NUMBER_LIG_GROUPS 1
> LSTART 4081
> LSTOP 4684
> NUMBER_REC_GROUPS 1
> RSTART 1
> RSTOP 4080
> RSTART 0
> RSTOP 0
>
>
> Here- one can add another receptor group. Can I also add another ligand
> group as well- ie. can I have two receptors and twp ligands? Is there some
> limitation in the code that does not allow for this?

Yes, multiple ligand groups appears to be legal; see make_crd_hg.f
However, there are no examples or tests showing this.

Scott

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