hi admin,
I was trying to make comparison between FF Charm and AMber so i built a TIP4P box in charmm and gave the PDB file as input to leap and made it recognize the atoms and while writing the .prmtop and .inpcrd file i am getting warning
1-4: angle 9854 9855 duplicates bond ('triangular' bond) or angle ('square' bond)
Building improper torsion parameters.
total 24 improper torsions applied
Building H-Bond parameters.
Not Marking per-residue atom chain types.
Marking per-residue atom chain types.
(Residues lacking connect0/connect1 -
these don't have chain types marked:
res total affected
what is the problem?
When i run the simulation in namd I got a warning:
Warning: Encounter 10-12 H-bond term
Warning: CORRECTION OF ZERO MASS ATOMS TURNED OFF BECAUSE LONE PAIRS ARE USED
Warning: Found 2429 H-H bonds.
ERROR
ERROR
ERROR
Thank you
surya
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Received on Tue Jan 08 2013 - 06:30:03 PST
