[gmx-users] 1 ps simulation

[Marco Ceruso]

dear gmx-users

i was just curious, i am attempting to run a simulation for 1 ps and i
want it to spit out coordinates, velocities, etc every couple of ns.
>> Did you mean the other way around ? 1ns MD and write every couple of ps?


do i need to adjust the mdp file or will it do it for me automatically?

>>In any case you need to adjust  dt,
nsteps,nstxtcout,nstxout,nstvout,nstfout,nstenergy in the .mdp as per your
needs

Marc

 - derrick



 derrick Lee
 faculty of Science
 Memorial University of Newfoundland
 k24dgyl at mun.ca or derrickglee at hotmail.com

"a teacher is never a giver of truth - he is a guide, a pointer to the
truth that each student must find for himself. a good teacher is merely a
catalyst."
                                                              - bruce lee

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