[gmx-users] Re: still system exploid
chaban at univer.kharkov.ua
Thu Sep 18 12:00:07 CEST 2008
> Finally i succeed to run my simulation. I change the define section from
> DPOSRES to DFLEXIBLE and also I chnge the number of LINC iteration from 4
> to 8. I also minimized the system by l-bfgs (as you said). Now the system
> is running and till now it don't have any problem.
> I don't now this change are good or not but still my system is running.
I believe you can decrease LINCS iterations back to 4 when your system
is properly equilibrated.
> Do you have any other suggestion for me?
I think it is a good illustration that the problem in most such cases is
particles overlaps in the initial configurations. So be further careful to
avoid such situations.
> thank you very much.
Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
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