AMBER Archive (2004)

Subject: AMBER: idecomp

From: Marcela Madrid (mmadrid_at_psc.edu)
Date: Tue Jul 06 2004 - 10:42:20 CDT

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

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