So, to add the recommended line in leap.in solved the problem. Must be
something incompatible in putting this line in leaprc.ff03.r1.
There are not WAT and HOH residues in this simple example but there can
be some of these residues in some cases I work on.
Thanks for your replies.
GG
-----Original Message-----
From: David A Case [mailto:case.biomaps.rutgers.edu]
Sent: vendredi 23 septembre 2011 15:20
To: AMBER Mailing List
Subject: Re: [AMBER] Sleap and TIP4P BOX
On Fri, Sep 23, 2011, Guenegou, Guillaume [JRDFR] wrote:
>
>
> I make : $AMBERHOME/bin/sleap -f leap.in
> leap.in :
> source leaprc.ff03.r1 #(modified file)
How about using the original file, then adding this line (at this
location):
tip4pwat=loadamberparams frcmod.tip4pew
> prot = loadpdb prot.pdb
> solvatebox prot TIP4PBOX 10
> saveamberparm prot prot.top prot.crd
> quit
Are there WAT or HOH residues in the prot.pdb file?
...thx...dac
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Received on Fri Sep 23 2011 - 07:00:02 PDT
