[gmx-users] MD simullations with Morse potential

[fantasticqhl]

Dear Justin,

Thanks very much for your reply!


I guess the use of the Parrinello-Rahman barostat should not be a problem
because the optimization ran successfully if I turned off the morse
potential. Actually, I have already done the nvt optimization without morse
potential before I moved to npt optimization with morse potential,  the
error was the same for nvt with morse potential. I just do not know why the
morse potential was not working. Do you have some other ideas which may
result in the problem? Thanks very much!


All the best,
Qinghua

--
View this message in context: http://gromacs.5086.x6.nabble.com/MD-simullations-with-Morse-potential-tp5016062p5016072.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.