[gmx-users] Dubious results with NPT
sujithks58 at gmail.com
Mon Feb 24 05:37:08 CET 2014
Thank you both for the comments. I am using gromos96 forcefield . I read
a little bit and as you said the nonbonded cutoff has to be higher.
The tau_p=5ps was chosen , since the manual mentions that the value has to
be raised by 4-5 times on going from berendsen to parrinello-rahman
barostat, though I did not completely follow the reasons behind it. I will
try with lower values.
I had run an earlier simulation with the same parameters for a pure water
system for 5ns and reference pressure 5bar, and things worked fine there
with the average pressure at 5.15bar. I guess the sigma for the case of
water was low and therefore the small cut-off of 0.8nm did not matter.
However the case of cyclohexane alone remains to be tried.
I guess Dr Vitaly was saying about using a switch/shift function.
I will try the simulation with the new settings and see.
View this message in context: http://gromacs.5086.x6.nabble.com/Dubious-results-with-NPT-tp5014731p5014759.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
More information about the gromacs.org_gmx-users