[MMTK] pdb full simulation
mprabha at fiu.edu
Tue Jan 24 17:53:30 CET 2006
thank you for the information
can you specify pair calculation interval.
The simulation for 1CF (protein alone) runs smoothly.
It takes 55 minutes of a linux computer (red hat 8.0)
with 10.0 A cutoff for non bonded interactions.and multipole electrostatics.
for 1 ps. If any body needs, i can forward the entire steps
1) amber force field parametrization & topology buildup
2) hydrogen addition
4) heating & equilibration
5) production run
6) restart information
7) visulization8) trajectory analysis using xMoldynwith solvent addition is
possible. But computer time needed is very high.
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