AMBER Archive (2009)

Subject: Re: [AMBER] PROBLEM WITH CHCL3BOX pdb

From: Hannes Loeffler (hannes.loeffler_at_stfc.ac.uk)
Date: Fri Sep 18 2009 - 10:16:06 CDT

On Fri, 2009-09-18 at 09:26 -0400, case wrote:
> On Fri, Sep 18, 2009, Silvia Carlotto wrote:
> >
> > I have a problem with the CHCL3BOX
> >
> > then I save the pdb
> > savepdb CHCL3BOX box.pdb
> >
> > but if I load with xleap this file with
> >
> > P=loadpdb box.pdb
>
> Unfortunately, this won't work with the stock release, because the standard
> datbase contains no "CL3" residue that corresponds to a single chloroform
> molecule.
>
> The straightforward "solution" is to create such a unit, probably by editing
> the chcl3box.off file (in $AMBERHOME/dat/leap/lib), and saving it under a new
> name, then loading that.

This worked for me
loadamberprep chcl3.in

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