[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.



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