Mark Abraham skrev:
On 31/03/2010 2:51 PM, Ramachandran G wrote:
Dear gromacs users:
I am using following mdp file as input for simulating the
system with NVE ensemble. But when i check the 'Total energy',
it doesn't seems to remain constant and keep decreasing. I am also
Thus, you a
Dear Mark:
Thanks for your suggestions. I did equilibration for about 500ps but
still there is energy fluctuation exist (as give below). Is this deviation
is acceptable for NVE ensemble or still i need to equilibrate the system for
some more picosecond.
Energy Average
On 31/03/2010 2:51 PM, Ramachandran G wrote:
Dear gromacs users:
I am using following mdp file as input for simulating the
system with NVE ensemble. But when i check the 'Total energy',
it doesn't seems to remain constant and keep decreasing. I am also
Thus, you are not yet in an NVE
Dear gromacs users:
I am using following mdp file as input for simulating the system
with NVE ensemble. But when i check the 'Total energy',
it doesn't seems to remain constant and keep decreasing. I am also giving
some part of my output. Thanks for your help
Rama
title= W
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