AMBER Archive (2002)

Subject: Re: question about using 10-12 in amber7/sander.

From: Margaret Cheung (cheung_at_physics.ucsd.edu)
Date: Sat Sep 28 2002 - 15:35:48 CDT

Dear All,

I'd like to include the error message with my previous post.
I have a prmtop made for sander_classic and would like
to run it by using amber7/sander. In this prmtop,
there are several
pairs of nonbonded interactions using 10-12 LJ potential.
After I ran amber7/sander, the following error message shows
up in mdout. I was wondering where I shall include the flag
of HAS_10_12. Thank you very much.

| Max Nonbonded Pairs:22000000
 Found a non-zero 10-12 coefficient, but source
  was not compiled with -DHAS_10_12.
 If you are using a pre-1994 force field, you
  will need to re-compile with this flag.

Sincerely,
Margaret S. Cheung
Physics Department 0319
University of California, San Diego
9500 Gilman Drive,
La Jolla, CA 92093-0319
http://www-physics.ucsd.edu/~cheung

On Sat, 28 Sep 2002, Margaret Cheung wrote:

>
> Dear All,
>
> I was wondering if sander has the option to 10-12 Lennard-Jones
> potential as sander_classic?
>
> Thank you very much.
>
> Sincerely,
> Margaret S. Cheung
> Physics Department 0319
> University of California, San Diego
> 9500 Gilman Drive,
> La Jolla, CA 92093-0319
> http://www-physics.ucsd.edu/~cheung
>
>