[gmx-users] Re: distance_restraints
maggin
maggin.chen at gmail.com
Thu Jun 13 13:53:37 CEST 2013
Hi, Tsjerk
I want equlibration enough time, so set NVT time 10ns , but simulation
collapse at 7ns, protein have 7 fragments. Before NVT, I just do one time of
steep energy minimization.
So, I want first use constraint do steep, cg in vacuum, then add water, do
steep, cg with constraint, then again do steep, cg without constraint.
I hope after such steps my system will not collapse again in the next NVT,
NPT and MD.
Good energy minimization will contribute to simulation a lot.
maggin
--
View this message in context: http://gromacs.5086.x6.nabble.com/distance-restraints-tp5008938p5009130.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
More information about the gromacs.org_gmx-users
mailing list