Hi all.
The forcefield_PTM paper says that it is compatible with ff03. I tried to
use it with ff10 just to check what happens. While preparing the system in
xleap, it works fine. There is only one unusual warning about improper
torsions:
Checking Unit.
Building topology.
Building atom parameters.
Building bond parameters.
Building angle parameters.
Building proper torsion parameters.
*Building improper torsion parameters.old PREP-specified impropers: <ALY
16>: CA H N -M <ALY 16>: CH CE NZ HZ <ALY 16>: CH3
NZ CH OH <ALY 16>: CA O C +M total 74 improper torsions
applied 4 improper torsions in old prep form*
Building H-Bond parameters.
Incorporating Non-Bonded adjustments.
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
CASN 1
NSER 1
WAT 10351
What does this warning mean?? If I carry the simulation ahead with the
topology file generated, will the simulation be fine??
Thanks.
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Received on Tue Oct 21 2014 - 05:30:02 PDT
