On 7/18/17 8:15 AM, S M Bargeen Turzo wrote:
Hey I have been trying to convert S100A8A9(has two chains) to .gro but
after energy minimization I am not getting an integer for the total charge
of the system.
What is the magnitude of this non-integer charge? Did you do anything funny
during
Hey I have been trying to convert S100A8A9(has two chains) to .gro but
after energy minimization I am not getting an integer for the total charge
of the system.
Secondly when I try to do molecular dynamics simulation using these
parameters:
; 0.5 ps NVT production with Langevin thermostat and
