AMBER Archive (2009)
Subject: Re: [AMBER] Regarding rigid bond

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Wed Dec 02 2009 - 11:20:52 CST

Previous message: steinbrt_at_rci.rutgers.edu: "Re: [AMBER] How to get total energy of a system from QM/MM"
Maybe in reply to: aneesh cna: "[AMBER] Regarding rigid bond"
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> I think NTC = 3 wont work in parellel run.
> What could be the solution for this?

Two obvious possibilities are:
- don't run with NTC = 3
- don't run parallel

Perhaps you could validate NTC = 2 by running some limited nonparallel
NTC=3 and comparing it to parallel NTC=2.

Bill

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Previous message: steinbrt_at_rci.rutgers.edu: "Re: [AMBER] How to get total energy of a system from QM/MM"
Maybe in reply to: aneesh cna: "[AMBER] Regarding rigid bond"
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]