[gmx-users] exploding system

[lina]

Hi,


I met a very untamed simulation system.

when I tried to run a short MD, it's collapsed with LINCS Warnings, It's 
under 317K

so I used energy minimizations after NVT, and run another NVT_2 again. 
(In vacuum, no NPT being applied here).

after that NVT_2, mainly increased the steps, run MD, it's collapsed 
again after 500ps,

so I used the energy minimization from that nvt_2.gro several times, and 
it's collapsed during energy minimizations.

Might I used wrong way of handling it. I tried 300K, which can run a bit 
further without collapse.

Thanks for any suggestions you may give.

Do I need to work hard on the energy minimization or?

Best regards,