[Chimera-users] MD simulation in Chimera : 10 ns simulation is equivalent to 1 million of production steps 10 fs each?

[Giovanni Roviello]

Dear Sirs,

I would like to perform a MD simulation by UCSF Chimera.

Should I wish to perform a 10 ns simulation (for example) how could I  
set the parameters related to time? For example in production a number  
of phase steps of 1000000 and a time step of 10 fs is OK?

Does the relaxation time Nosé thermostat has effect on the overall  
simulation time?

In simpler words if I set 1000000 steps, 10 fs time step, and I leave  
selected Nosè thermostat with 0.2 ps (but leave unselected the  
barostat option) will it correspond to a 10 ns MD simulation?

Of course if I will publish using Chimera I will cite the program and  
the reference as indicated in

https://www.cgl.ucsf.edu/chimera/docs/credits.html

Thank you in advance for your kind help.

Kind regards,

Giovanni
_______________________________________________________
Dr. Giovanni N. Roviello, Ph.D.
Researcher at Istituto di Biostrutture e Bioimmagini
IBB - CNR; Via Mezzocannone 16; I-80134
Naples; Italy
giroviel at unina.it
giovanni.roviello at cnr.it

http://www.ibb.cnr.it/?command=viewu&id=387&lang=en
https://orcid.org/0000-0001-6065-2367