hi All,
can someone please help how to solve this. (I am forwarding again)
----- Forwarded Message -----
From: Jio M <jiomm.yahoo.com>
To: AMBER Mailing List <amber.ambermd.org>
Sent: Saturday, November 26, 2011 1:19 AM
Subject: Re: [AMBER] top2mol2 charges output in mol2
Dear Prof. D.A. Case,
>>Edit line 367 in top2mol2.c (in the AmberTools/src/antechamber directory)
>>and recompile.
I have modified line number 366
fprintf(fpout, "%7ld %-8s%10.4lf%10.4lf%10.4lf %-6s%5ld %-8s%10.4lf\n", tmpint, atomname[i].str,
TO
fprintf(fpout, "%7ld %-8s%10.4lf%10.4lf%10.4lf %-6s%5ld %-8s%10.6lf\n", tmpint, atomname[i].str,
Now I get the decimal place upto six but it is showing "two zeros" e.g. for an atom earlier it was 0.3927 now it is 0.392700
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)
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
So in summary is it possible to get prmtop charges so that after dividing with 18.2223 it provide me six decimal place charge in mol2.
thanks and regards;
jiom
________________________________
From: case <case.biomaps.rutgers.edu>
To: Jio M <jiomm.yahoo.com>; AMBER Mailing List <amber.ambermd.org>
Sent: Friday, November 25, 2011 10:57 PM
Subject: Re: [AMBER] top2mol2 charges output in mol2
On Fri, Nov 25, 2011, Jio M wrote:
>
> Is it possible to increase decimal places for charges (from four to
> six decimals) in mol2 file generated from top2mol2?
Edit line 367 in top2mol2.c (in the AmberTools/src/antechamber directory)
and recompile.
....dac
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Received on Sun Nov 27 2011 - 22:00:02 PST
