Op 25 dec 2011 om 09:21 heeft Inon Sharony <[email protected]> het volgende geschreven: > Good morning, Mark! > > How do I officially request this as a feature of the next version of GROMACS? > Post to the developers' forum? > Your best bet is to implement it yourself and test it and send a proposed patch to gerrit.gromacs.org > Thanks, > > Inon. > > On Saturday, December 24, 2011 12:24:11 PM UTC+2, Mark Abraham wrote: > On 12/24/2011 6:23 PM, Inon Sharony wrote: >> >> Good morning! >> >> I'm running GMX 4.5.4 using the sd integrator and I'm trying to couple only >> some of my T-couple groups to thermal reservoirs, i.e. I'd like to have at >> least one group for which tau_T=0. However, grompp gives me an error saying >> tau=0 is not acceptable with sd. I do not run into any such problems when >> using the vv-avek integrator with Nosé-Hoover thermostat. > > The "T-coupling" inherent with SD and that used with MD are implemented in > different ways, and the configurability of the latter does not apply to the > former. > >> Clearly, what I want is that for the group/s with tau_T=0, the integration >> would actually simplify to the md integrator. Can the code be altered to >> accept tau_T=0 for some T-couple groups while using the sd integrator (just >> as is accepted by the vv-avek integrator with the Nosé-Hoover thermostat)? >> > > I guess it probably could be altered along these lines, but you'd have to > have considered the contents of src/mdlib/update.c carefully to make a real > judgement about that. > > Mark > > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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