Hello,
I got a following error message when running REMD of specific
sequences with FF03 and FF03.r1 force fields.
======================================================
Here are comments from the DISANG input file:
#
# chirality for residue 1 atoms: CA CG HB2 HB3
Number of restraints read = 59
Done reading weight changes/NMR restraints
Number of triangulated 3-point waters found: 0
ERROR IN SETPAR() upon atom distribution
====================================================
This "ERROR IN SETPAR() upon atom distribution" error occurs even with
nmropt=0 and I guess it's from the specific sequence such as a
sequence starting with GLU AA. I used "NGLU GLU ARG VAL GLN ASP ASN
ILE VAL ASN ARG ILE SER ASP ARG CL
EU" with FF03 and FF03.r1 and both FFs gave the same error.
I was able to avoid this error only I used ACE and NME protecting group.
I hope this could be enough to track down the error of AMBER 11.
Thank you.
Bongkeun Kim
bkim.chem.ucsb.edu
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Received on Tue Feb 15 2011 - 17:30:07 PST
