AMBER Archive (2002)

Subject: RE: RESP charges

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Wed Apr 17 2002 - 08:21:37 CDT

Dear Vlad,

If you have the checkpoint file for the run you could simply restart
your Gaussian job from the checkpoint file.

I.e.

%chk=checkpointfile.chk
#p HF/6-31G* Geom=Check Guess=Read Opt=restart SCF=restart POP=MK
iop(6/33=2)

This should run very quickly converging in a single SCF cycle you should
then have the relevant data in the output file. Note, if the restart
doesn't work just run it with just the Geom=Check and Guess=Read
keywords and it should still converge very quickly.

Yours Sincerely
Ross Walker

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|\oss Walker

| Imperial College of Science, Technology & Medicine |
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-----Original Message-----
From: Vlad Cojocaru [mailto:Vlad.Cojocaru_at_mpi-bpc.mpg.de]
Sent: 17 April 2002 13:37
To: amber_at_heimdal.compchem.ucsf.edu
Subject: RESP charges

The problem is that I have already done my calculations wit g94 and what

they suggest there is a change in the input for Gaussian (iop). Since
the calculations took a lot of time for the residues that I have I would

not like to redo all the g94 calculations again.
I have done HF/6-31G* OPT POP=MK so I have the results. Is there another

way to generate RESP charges from the ESP charges that I already have?
vlad 

-- 
Vlad Cojocaru 
Max Planck Institut for Biophysical Chemistry 
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