Dear Gmx Users, Dear Justin
I am wondering which approach for generating velocities in protein or
protein-ligand system is a proper one:
a)
NVT gen_vel = yes
gen_temp=298
gen_seed=-1
NPT gen_vel=no
MD gen_vel=no
b)
NVT gen_vel = yes
gen_temp=298
gen_seed=-1
NPT gen_vel=no
MD gen_vel = yes
gen_temp=298
gen_seed=-1
As I always used the approach a) I saw in Justin's tutorial (Protein and
ligand) b). However, in protein in water tutorial he used the approach a).
I am confused, can you please help?
Thank you.
Steven
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