AMBER Archive (2002)

Subject: Re: offset of temperature when running MD with CAP and no periodic conditions

From: Andreas Svrcek-Seiler (svrci_at_tbi.univie.ac.at)
Date: Thu Sep 19 2002 - 12:11:31 CDT

Hi,
> imin=0, ntx=5, ntpr=500,ntwx=500,
> ntwe=500, ntcm=1, igb=2, dielc=1,
> cut = 14.0, nscm = 1,
      ^^^^^^^^^^
...You are using a hard cutoff for the Coulomb interaction,
this might be the source of all kinds of weird behavior.
> EELEC = 4195.5463 EHBOND = .0000 CONSTRAINT =
... the large fluctions of EELEC also seem to point to the cutoff (I
believe, experts correct me please :-).

I'd set the cutoff to a value larger than the largest diameter of your
system, nsnb to some large number (the pairlist doesn't need to be
updated in this case) and look what happens then.

hope it helps,
regards
Andreas 

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