Hi,
you need to apply bugfix.5 of the amber7 bug fixes
(
http://amber.ch.ic.ac.uk/bugfixes70.html) to the file
amber7/src/mm_pbsa/make_crd_hg.f .
Best regards
Holger
>>>>>
> Hi, amber users.
>
> I am using amber7 to do a mm_pbsa calculation. I ran into problem when I
> tried to create coordinates from MD trajector file. The error message is from
> the mm_pbsa.log file is:
>
> ***********************************************************
> =>> Creating coordinates
> Executing makecrd
> Something wrong with NGR 4421 4420
> ************************************************************
>
> In my system, total # of atom is 31192. Total # of receptor atom is 4420 and
> total # of ligand atom is 54 (from 4421 to 4474).
>
> I used amber6 for the same trajector file and can generate coordinates. I
> wandor why it is not work for amber7. Also, would you please let me know what
> NGR in the above mm_pbsa.log file stands for.
>
...
>
> Thanks
> Wentao Fu
> Center for Pharm. Biotech.
> University of Illinois at Chicago
--
+++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
Dept. of Molecular Biology, TPC15
The Scripps Research Institute
10550 N. Torrey Pines Rd.
La Jolla CA 92037 USA
phone: +1-858-784-9788
fax: +1-858-784-8896
email: gohlke_at_scripps.edu
+++++++++++++++++++++++++++++++++++++++++++++
Received on Tue Jan 07 2003 - 16:41:30 PST
