[gmx-users] doubt in minimization
Mark.Abraham at anu.edu.au
Mon Jul 23 14:57:29 CEST 2007
gurpreet singh wrote:
> Hello users
> I am carrying a protein simulation using gromacs 3.3 and g43a1 force field.
> My doubt is that when i carried out minimization i found that that in
> the log file there were no energy terms corresponding to some steps,
> althouigh minimization went fine without any problem .
> What could be the reason for this ?
> can i beleive the data obtained from that minimization ?
The reason will be the values you chose in your .mdp file, and this is
explained in detail in section 7.3 of the manual.
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