[gmx-users] On the ussing of different equilibration protocols in NPT

James Starlight jmsstarlight at gmail.com
Sat Sep 27 21:06:04 CEST 2014

Dear Gromac's users!

According to tutorials I've noticed that It's important to use position
restrains on the protein (and lipid in case of membrane) during npt
equilibration phase. But in my mind the presence of the restrains on some
part of the system during introducing to some preassure bath (Which act
like piston) should produce alot of errors on the stability of the whole
system shouldn't it? Does alternatively Parrinello barostat using in
Gromacs has completely different preassure coupling method in comparison to
langevins piston (in namd)

Thanks for suggestions,


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