AMBER Archive (2005)

Subject: Re: AMBER: Request for g98 (IOP...)

From: Oliver Hucke (ohucke_at_u.washington.edu)
Date: Tue Jun 14 2005 - 11:20:51 CDT

Here is what I am using to get RESP charges not using RED:

1. Geometry opimization:

# HF/6-31G* opt scf=tight test

or, if the molecule is too big for ab initio:

# PM3 opt(maxcycle=200) scf=tight

2. ESP calculation

# HF/6-31G* pop=mk iop(6/33=2) iop(6/42=6) geom=check

Best regards,
Oliver

_______________________________________________________________

Oliver Hucke, Dr.
                               Health Sciences Building - K418C
University of Washington 1959 NE Pacific St.
Dept. of Biochemistry phone: (206) 685 7046
Box 357742 fax : (206) 685 7002
Seattle, WA 98195-7742 email: ohucke_at_u.washington.edu
_______________________________________________________________

Paramasivam Manikandan wrote:
> Hi
> I would very much appreciate if you could inform about the preparation
> of input for running RESP. I am using AMBER 6.0 and for calculating
> molecular electrostatic potential I am using Gaussian 98. Kindly give
> me an appropriate key word to be used in g98 (IOP…)
>
> with kind regards
> Manikandan P
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu