[gmx-users] Re: still system exploid

Vitaly Chaban 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.
> Morteza


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

More information about the gromacs.org_gmx-users mailing list