AMBER Archive (2007)

Subject: Re: AMBER: EXTRA_PTS: frtype 2 Should not be here

From: Dilip Dagade (dilipdagade_at_gmail.com)
Date: Wed Aug 15 2007 - 23:39:37 CDT

I loaded the leap using the following command in terminal window:

$AMBERHOME/exe/xleap -s -f $AMBERHOME/dat/leap/cmd/leaprc .ff02EP

In xleap, I given following commands to prepare the topology and coordinate
files:

model=loadpdb 4INSm.pdb
addions model Na+ 0
solvateoct model TIP3PBOX 8
saveamberparmpol model model_wat.prmtop model.wat.prmcrd

The pdb file that I loaded in xleap is attached here.

thanks..
Dr. Dilip H Dagade
On 8/15/07, David A. Case <case_at_scripps.edu> wrote:
>
> On Wed, Aug 15, 2007, Dilip Dagade wrote:
> >
> > EXTRA_PTS: frtype 2 Should not be here
> > 96 93 2 2
> >
> > The topology file were prepared using ff02EP force field.
>
> Can you post the pdb file you used, and the LEaP commands you used to make
> the
> topology file? We will need to be able to reproduce the problem in order
> to
> see what is going on.
>
> ...thanks....dac
>
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-- 
Dr. Dilip H Dagade,
Department of Chemistry,
Shivaji University,
Kolhapur - 416 004 (India)
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