[gmx-users] Npt equilibration of the membrane-mimicking CCl4 layer
jmsstarlight at gmail.com
Sun Feb 5 15:40:24 CET 2012
Larger cutoffs would not only make the problem worse (read the error
> message carefully and consider the minimum image convention), but it would
> also potentially break the validity of the force field model. The vdW
> cutoff for Gromos96 should be 1.4 nm, not 0.9 nm, in any case.
This sounds controversially alitle :)
Today I've tried such simulation with the 1.2 cutoffs and obtain the same
error on the 3rd ns ( density was 1.35 )
>From the error message I've understood that the problem was due to the Z-
box vector wich was decreased up to the 3 nm ( this is smaller rhan 2x 1.2
of R_list cutoff ). So in accordance to that message I understood that
cutof must be > 1.5 in the case of my system didnt it?
By the way I never seen such large cutoff distance in the Gromos
parameters. IS there any else way to solve my problem ?
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