[gmx-users] NEMD

Junqiao Lee aeondrift at gmail.com
Sat Nov 13 16:17:39 CET 2010


I've tried running an NEMD run in NPT vis setting the "cos_acceleration =
0.3" parameter to determine the solvent viscosity.
However my system kept spectacularly exploding.

I've also tried running with the acc_grps specified for 7 molecules (out of
the 250 within the system), but it still didn't work.

cos_acceleration = ~0.3 nm ps^-2 seem like a reasonable value to use?

Am I only restricted to running NEMD calcs. in NVT?

Thanks for the help.

Junqiao LEE (Wade)
Curtin University
Dept. of Chem. [NRI]
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