hi,
I am trying to find the value of the van der waals interactions between
two residues. I thought I could use IDECOMP to do this, using my sander
input file that does MD. I am using sander 7. The manual says that
IDECOMP is incompatible with ewald. So I tried to turn ewald off by
using in vacuum inpcrd and prmtop files, and setting ntb =0.
I am getting an error message that use_pme is unkown. If I delete
"use_pme=0" then I get an error message saying that idecomp is
incompatibe with ewald.
I have two questions:
1. How do I turn off ewald in amber7?
2. Is what I am trying to do going to work? The manual talks about
idecomp only in the context of mm_pbsa.
I would really appreciate if someone can clarify these questions.
thanks, Marcela
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Jul 06 2004 - 16:53:00 PDT
