Re: Equilibrated boxes of organic solvents

From: Josh Vermaas (
Date: Sat Jul 04 2020 - 22:57:46 CDT

Not that I'm aware of. I've got scripts to build initial boxes that need to
be equilibrated. Usually doesn't take more than a nanosecond to get to a
consistent density. Would that work for you?


On Sat, Jul 4, 2020, 10:48 AM Francesco Pietra <>

> Hello
> There are exhaustive indications on this forum how to prepare equilibrated
> boxes of organic solvents for NAMD with CHARMMFF. However, to avoid
> duplication of efforts, I am looking for a library of already equilibrated
> boxes, in particular of methanol. To be used with CGenFF not for
> biopolymers.
> Thanks for advice
> francesco pietra

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