Dear Prof. D.A. Case;
Sorry I was wrong. I was using some old prmtop file (which I am honestly not able to trace from where it was created long back).
So I saved new prmtop file from lib file and used top2mol2. Its now all perfect
thanks a lot
regards;
Jiom
________________________________
From: David A Case <case.biomaps.rutgers.edu>
To: Jio M <jiomm.yahoo.com>; AMBER Mailing List <amber.ambermd.org>
Sent: Monday, November 28, 2011 8:14 PM
Subject: Re: [AMBER] top2mol2 charges output in mol2
On Fri, Nov 25, 2011, Jio M wrote:
>
>
> This is due to the fact that my prmtop file has charge upto 4 decimal
> place only (that is 7.15589721E+00 / 18.2223 = 0.3927)Â
>
> But actually I saved prmtop (saveamberparm) from some library file
> having charges upto six decimal places (actual charge in library file
> 0.392726). So prmtop is saved to give me charge upto four decimal
> (7.15589721E+00 / 18.2223 = 0.3927). Actually it should give 7.15637099
> in prmtop file so that 7.15637099 / 18.2223 = 0.392726
Can you post the library file and tleap commands you used to create the prmtop
file? As I understand your email, the problem is there, and not in the
top2mol2 program.
....dac
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Received on Tue Nov 29 2011 - 03:00:03 PST
