On Fri, 18 Aug 2017 16:13:46 +0000
Roma Mukhopadhyay <roma1988.nmsu.edu> wrote:
> Then I try to run minimization on it. The ti mask i have applied is
> "timask1=':1',timask2=':2' ". However my output file generates this
> information:
Your two identical molecules are made up of 3 residues each. You can
see that in molx.pdb (BTW, new.leap actually reads two and
writes one, all differently named, PDB files which obviously means
that's not how you have set that up). So, you should have timask =
':1-3', timask2 = ':4-6'.
> Energy averages sample interval:
> | ene_avg_sampling = 1
> TI Mask 1 :1; matches 6 atoms
> TI Mask 2 :2; matches 13 atoms
Here you see how many atoms you have in those two residues.
> TI region 1: 37 atoms
> TI region 2: 44 atoms
Add these numbers to the numbers above and you will have your total of
50 atoms.
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Received on Fri Aug 18 2017 - 10:00:02 PDT
