AMBER Archive (2007)

Subject: Re: AMBER: Compiling single programs

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Fri Nov 02 2007 - 12:08:44 CST

At risk of sounding like a broken record, computing charges for a WHOLE
molecule at once is quite simply a VERY bad idea !

Charges are only a part of the equation, one then needs to go and adjust
torsions (assuming one has bonds, angles, etc ok) to full QM scans. For
a large molecule, this is close to impossible, AND might be wrong to
assume that one can scan one torsion at a time only.

So, please follow recognized standards and do small molecules, which
then can be put together.

As for compiling individual programs, there should be a makefile inside
EACH part of amber.
As long as you have a good config.h unser /scr, it should work out.

Adrian

Francesco Pietra wrote:
> I am badly unable to trace information that I know it exists: how to compile
> single programs within Amber9 (where sander was compiled parallel)
>
> What I want to do is recompiling Antechamber for a new version of respgen.c.
>
> Thanks
> francesco pietra
>
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-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
               Quantum Theory Project and Department of Chemistry

University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian_at_qtp.ufl.edu
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