Hi there,
I am using Antechamber for generating my prep file using the charges from a
gaussian output file.
I want to fit it using RESP.
For all my proteins it is working fine. But for residues with aspartic acid
and glutamic acid it gives me the following error.
Warning: the assigned bond types may be wrong, please :
(1) double check the structure (the connectivity) and/or
(2) adjust atom valence penalty parameters in APS.DAT, and/or
(3) increase PSCUTOFF in define.h and recompile bondtype.c
Be cautious, use a large value of PSCUTOFF (>100) will significantly
increase the computation time
when the follow antechamber command is used:
antechamber -i mol.log –fi gout –o mol.mol2 –fo mol2 –c resp
Can anyone advise me on how to solve this problem? Thank you.
Regards,
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Received on Mon May 28 2012 - 00:00:02 PDT
