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#37564 - 07/09/19 08:50 PM FATAL ERROR: UNABLE TO FIND BOND PARAMETERS FOR CG2O4 CG311
Nirmitee Offline
Forum Member

Registered: 07/09/19
Posts: 3
Hi,

I am trying to run the minimization step for my simulation in NAMD.

The log file showed the following error message:
FATAL ERROR: UNABLE TO FIND BOND PARAMETERS FOR CG2O4 CG311 (ATOMS 1220 1222)

I am using the following parameter files:
par_all36_cgenff.prm
par_all36_prot.prm

I generated the str file for my ligand from https://cgenff.paramchem.org/ using the mol2 file from ZINC15.

I cannot find BOND PARAMETERS FOR CG2O4 CG311 in any of the parameter files from the recently updated toppar_c36_jul18.tgz

Please let me know what can be done.

Thanks,
Nirmitee


Edited by Nirmitee (07/09/19 09:19 PM)

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#37565 - 07/10/19 12:33 PM Re: FATAL ERROR: UNABLE TO FIND BOND PARAMETERS FOR CG2O4 CG311 [Re: Nirmitee]
rmv Online   content

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Registered: 09/17/03
Posts: 8373
Loc: 39 03 48 N, 77 06 54 W
The stream file produced by the server should contain any derived parameters and estimates of the reliability of the prediction.
_________________________
Rick Venable
computational chemist


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