On Wed, May 26, 2010, Sushil Mishra wrote:
>
> I had gone through tutorial "Calculating Relative Binding Free Energies for
> Protein / Carbohydrate Complexes" and did same setup of my system. The only
> difference id that due to different comping facility, I cant use the same
> was to submit jobs. When I am running the Ti calculation for ligand, it 1st
> step.when i do the minimization of ligand and discharging the atoms to be
> disappear, I am getting error.
> what may be the problem, i use icfe=1 but in do not understand numgroup, I
> cant see any variable of this mane in manual too. can anyone of you suggest
> me that waats going wrong ?
See Section 4.1 of the Users' Manual (either Amber10 or Amber11); this shows
you how to submit TI jobs.
...dac
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Received on Wed May 26 2010 - 06:00:22 PDT
