> I am trying to use ptraj for analysis of trajactories given by CHARMM
> runs. I calculated the distance between hydrogen bond donor and acceptors
Dear Anshul, the discrepancy between the hbond/distance results processing
a PDB versus a CHARMM trajectory with ptraj is a little disconcerting.
Can you send me the PSF and DCD file so I can test this out?
\ Thomas E. Cheatham, III (Assistant Professor) College of Pharmacy, Depts of
| Medicinal Chemistry and of Pharmaceutics and Pharmaceutical Chemistry
| Adjunct Asst Prof of Bioengineering; Center for High Performance Computing
| University of Utah, 30 South 2000 East, Skaggs 201, Salt Lake City, UT 84112
|
| tec3.utah.edu (801) 587-9652; FAX: (801) 585-9119
\ BPRP295A / INSCC 418
http://www.chpc.utah.edu/~cheatham
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Received on Wed Oct 20 2004 - 15:53:01 PDT
