Good morning, Mark! How do I officially request this as a feature of the next version of GROMACS? Post to the developers' forum?
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* <http://www.mailscanner.info/>, and is > believed to be clean. >
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