AMBER Archive (2006)

Subject: AMBER: PTRAJ OUTPUT

From: Cporteli (cporteli_at_waldonet.net.mt)
Date: Wed Jul 05 2006 - 18:02:47 CDT

Dear Amber users,

I have performed hbond analysis on 5 ligand protein complexes which are
identical except for the ligands, and have gotten no error messages. These
complexes were subjected to 1800ps dynamics in sander and all contain an
average of 25000 atoms. ptraj has outputted results, and no error messages,
however, when I look at the output files, for one complex, a significantly
smaller number of data sets was read in- 3198 vs 3600 for the others. Since
the trajectory time is identical, I can see no reason why this should be
so... I was wondering whether anyone could help me please...

Thanks in advance

Claire

__________________________________________
Message sent using Waldonet Secure Webmail
https://securemail.waldonet.net.mt/

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