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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. 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)? Thanks! -- Inon Sharony ינון שרוני 972-3-6407634 Please consider your environmental responsibility before printing this e-mail. |
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