[gmx-users] RE: still system exploid

Vitaly Chaban chaban at univer.kharkov.ua
Wed Sep 17 08:51:07 CEST 2008

> Thanks for your all helps. But still I have problem. As you friend said I
> increase the vdw and box size and also i decrease the time step till
> 0.0001 but unfortunately system crash befor EM running. I do check with
> ngmx.

You can decrease timestep even more for some time and when system
relax properly return it to the initial value. You can exclude some kind of
interactions in your system. You have plenty of things to do...

If nothing still helps, send me all your system with all input files
and forcefield - everything you use to run - and I will try to help
you once having time.

Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban
tel.: +38-097-8259698

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