[gmx-users] Using thermostats to create temperature gradient in system

[Agnivo Gosai]

Hello all,

Thanks to Dr. Lemkul for asking.

This is what I did to reach my present state :

(a) Prepared the topology of the system using GROMOS96 43a2 ff and energy
minimized the system after solvation using steepest descent algorithm.

(b) Did a position restrained ( protein ) 5 ns


Fatal error:
2936 atoms are not part of any of the T-Coupling groups
For more information and tips for troubleshooting, please check the GROMACS

Thanks & Regards
Agnivo Gosai
Grad Student, Iowa State University.