[gmx-users] Re: two negtively charhed atoms blow out my molecule

[Yegor Isakov]

--- Yegor Isakov <yegoris at yahoo.com> wrote:

> I appresiate help from anybody.
> I have designed myself topology for a molecule where
> cysteine  is connected to another chain through
> carbonyl group 
> (oneChain-S-CO-anotherChain). Negative electrostatic
> charges on S and O atoms blow out my molecule within
> several cycles. grompp.mdp file contains more or
> less
> general parameters I used in previous simulation of
> proteins.
> Thanks in advance.
> Yegor
> 
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