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#37276 - 01/13/19 02:32 AM atom or bond number too high
rahulsuresh93 Offline
Forum Member

Registered: 05/22/18
Posts: 14
Hi. While trying to obtain parameters for a molecule with 342 atoms, i get the following error.

readmol2 warning: atom or bond number too high; skipped molecule

342 atoms and 443 bonds.

How do i get the parameters for such big molecules?

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#37277 - 01/13/19 08:37 AM Re: atom or bond number too high [Re: rahulsuresh93]
lennart Offline

Forum Member

Registered: 09/25/03
Posts: 4741
Loc: ~ 59N, 15E
This does not appear to be a CHARMM error message.
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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#37283 - 01/16/19 01:29 AM Re: atom or bond number too high [Re: lennart]
rahulsuresh93 Offline
Forum Member

Registered: 05/22/18
Posts: 14
This error is in cgenff, while I try to parameterize a molecule. I didnt find any appropriate forum for that, I thought it would be better to ask people who use the same. Thank you

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#37286 - 01/16/19 12:04 PM Re: atom or bond number too high [Re: rahulsuresh93]
rmv Online   content

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Registered: 09/17/03
Posts: 8373
Loc: 39 03 48 N, 77 06 54 W
The Parameter forum is probably appropriate, since it is a question about obtaining force field parameters.
_________________________
Rick Venable
computational chemist


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