[gmx-users] Re: Umbrella Sampling
malafeev.a at gmail.com
Mon Aug 4 12:02:24 CEST 2008
2008/8/4 Vitaly Chaban <chaban at univer.kharkov.ua>
> Hi Alexandr,
> Have you thoroughly examined this thread as for using umbrella sampling:
> http://www.gromacs.org/pipermail/gmx-users/2005-December/018615.html ?
> Vitaly V. Chaban
> School of Chemistry
> National University of Kharkiv
> Svoboda sq., 4, Kharkiv 61077, Ukraine
> email: chaban at univer.kharkov.ua
> skype: vvchaban
> >Hi all,
> >I have a big broblem, I want use Umbrella Sampling to constrain distance
> >between two groups of atoms, but after reading manual I don't understant
> >to do it. In manual I found information only about fixing coordinates. Can
> >someone tell me how to do it.
> >Sorry for my bad english.
Yes, I read this thread, but Oliver use umbrella only in one direction. I
want use umbrella potential independed of x,y,z coordinates separately,
depended only of distance between centers of mass of particles.
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