[gmx-users] Structure blowing up after increased the temperature

Sameer Edirisinghe nootsam at gmail.com
Tue Mar 21 17:39:58 CET 2017

Dear users,

I'm trying to find the melting point and Tg of my polymer system using
Density vs temperature curve. I'm using all oplsaa forcefield and  I'm going
for NVT and followed by NPT equilibration ( Both at 523K) of 400ps each.
then after the production run (at 523K for 5ns) the system is blowing up
and can be observed broken molecules of the trajectory from VMD. But no
blowing up occurring at 300K temperature (200ns).

But if I only did the production run (at 523K) up to 200ps it seems no
blowing up occurring until 200ps.

Note. used .mdp files has attached with the mail

1) I'm not sure if the .mdp files caused the blowing up or the topology
caused the blow up of the system.

2) Can use same .mdp files by only changing coupling temperature for any

Any suggestion would precious.

Bhagya Karunarathna

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