From: yjcoshc (yjcoshc_at_gmail.com)
Date: Mon Oct 16 2017 - 22:23:06 CDT
Hi Giacomo,
I have tried both subtractAppliedForce on and off, and both options
give me the same results, so I think it may not due to the total force
changes.
Thanks,
yjcoshc
在 2017年10月17日 10:43, Giacomo Fiorin 写道:
> Does this apply to that simulation?
> http://colvars.github.io/README-totalforce.md
>
> On Mon, Oct 16, 2017 at 9:20 PM, yjcoshc <yjcoshc_at_gmail.com
> <mailto:yjcoshc_at_gmail.com>> wrote:
>
> Hello,
>
> I tested ABF on the cyclohexane model in this paper
> (http://dx.doi.org/10.1021/acs.jctc.6b00447
> <http://dx.doi.org/10.1021/acs.jctc.6b00447>). The three dihedrals
> defined in colvars component appeared to be not orthogonal, but
> NAMD_Git-2017-10-09_Source with latest colvars code gave me
> correct results while NAMD 2.11 didn't. Did ABF orthogonality or
> something change in colvars?
>
> Thanks,
>
> yjcoshc
>
>
>
>
> --
> Giacomo Fiorin
> Associate Professor of Research, Temple University, Philadelphia, PA
> Contractor, National Institutes of Health, Bethesda, MD
> http://goo.gl/Q3TBQU
> https://github.com/giacomofiorin
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