Hello All,
I'm attempting to equilibrate a mixture propylene carbonate and ethylene carbonate at constant pressure. But, first I would have needed to create the .prmtop file for the system. The .mol2 file for each molecule was created with charges via Spartan. When I attempt creating the .frcmod files, I successfully make them with most of the parameters equal to zero and prompted with, "ATTN, need revision". I really don't know these values in order to replace them with their true values
IMPROPER
NONBON
O.3 0.0000 0.0000 ATTN, need revision
C.3 0.0000 0.0000 ATTN, need revision
C.2 0.0000 0.0000 ATTN, need revision
H 0.6000 0.0157 same as hn
O.2 0.0000 0.0000 ATTN, need revision
I proceeded with the files anyway and load them into Leap in attempt to create the .prmtop and .inpcrd file and I have a bunch of errors as shown below. Is there any advice in respect to correcting the is situation.
Thanks,
Shalton Evans
Could not find bond parameter for: C.2 - O.2
Could not find bond parameter for: C.2 - O.2
Could not find bond parameter for: C.2 - O.2
Could not find bond parameter for: C.2 - O.2
Could not find bond parameter for: C.2 - O.2
Could not find bond parameter for: C.2 - O.2
Building angle parameters.
Could not find angle parameter: O.3 - C.2 - O.2
Could not find angle parameter: O.3 - C.2 - O.2
Could not find angle parameter: O.3 - C.2 - O.2
Could not find angle parameter: O.3 - C.2 - O.2
Could not find angle parameter: O.3 - C.2 - O.2
Could not find angle parameter: O.3 - C.2 - O.2
Could not find angle parameter: O.3 - C.2 - O.2
Building proper torsion parameters.
** No torsion terms for H-C.3-C.3-H
** No torsion terms for H-C.3-C.3-H
** No torsion terms for H-C.3-C.3-H
** No torsion terms for H-C.3-C.3-H
** No torsion terms for H-C.3-C.3-C.3
** No torsion terms for H-C.3-C.3-H
** No torsion terms for H-C.3-C.3-C.3
** No torsion terms for C.3-O.3-C.2-O.2
** No torsion terms for C.3-C.3-C.3-H
** No torsion terms for C.3-C.3-C.3-H
** No torsion terms for C.3-C.3-C.3-H
** No torsion terms for C.2-O.3-C.3-H
** No torsion terms for C.2-O.3-C.3-H
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Received on Tue Oct 14 2014 - 09:30:02 PDT
