AMBER Archive (2004)

Subject: Re: AMBER: idecomp

From: David A. Case (
Date: Tue Jul 06 2004 - 11:37:42 CDT

On Tue, Jul 06, 2004, Marcela Madrid wrote:
> 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 think IDECOMP is only available with GB calculations; so try setting igb>0.
This should give you what you want (you can ignore the GB stuff if you are
just interested in van der Waals interactions.)


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