Hi,
Thanks for reply,
I calculated the charges using gaussain as follows:
1) first i types in these lines before the ligand.xyz
%chk=ligand.chk
#B3LYP/6-31+g** opt
Ligand optimization
0 1
###this gave me one <ligand.output> file and one
<ligand.chk>
then
2) i prepared anothet input file with this written in
it
%chk=ligand.chk
#B3LYP/6-31+g** geom=check guess=(read,only) pop=MK
Ligand optimization
0 1
#############################################
After this i recieved one <ligand1.output> file which
contains the charges.
Now i am not sure how should i proceed since my final
goal is to prepare a prepin file using GAFF, since i
want to equilibirate this ligand using sander.
Thanks in advance
Varsha Gupta
Graduate Student
University of the Sciences in Philadelphia
PA 19104
--- Vitor Manuel Sousa F?x <vfelix.dq.ua.pt> wrote:
>
> You have to calculate the charges with gaussian
> first.
> Then no more than 1-3 minutes
>
>
> Em Fri, 10 Mar 2006 14:26:08 -0500 (EST)
> Varsha Goyal <vgusp.yahoo.ca> escreveu:
> > Hello,
> > Can someone give me estimate that how long does it
> > take using Antechamber to calculate resp charges
> for a
> > molceule havind around 40 atoms using one CPU wit
> > cpu_speed of 3400 Mhz on Linux system.
> > Thanks,
> > Varsha Gupta
> >
> > __________________________________________________
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> *****************************
> Vitor Felix (Associate professor)
> Department of Chemistry
> University of Aveiro
> 3810-193 Aveiro
> Portugal
> Tel: 351 234 370 729
>
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Received on Sun Mar 12 2006 - 06:10:22 PST
