Hi everyone,
I wrote a simple program to read some information in the prmtop file
and compute nonbonded energies (ele+vdw) from a sander/pmemd
trajectory and I am trying now to compare my first test results with
the ones from the plugin NAMDEnergy in VMD. For electrostatic
computation, they match perfectly. For vdw, however, seems like
vmd/namd overestimates the energetic contribution. Does anyone has any
experience on comparing results between amber and vmd/namd ?
Thanks a lot,
--alessandro
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Jul 27 2008 - 06:08:11 PDT
