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#37450 - 03/29/19 04:15 AM Re: CHARMM 39b2: maximum number of table atoms exceeded [Re: rmv]
tyrion_jj Offline
Forum Member

Registered: 01/08/19
Posts: 19
Hi Rick,
I want to know whether the error could influence my simulation result? I found that the simulation could be still in progress although the error exist. Thanks a lot!

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#37451 - 03/29/19 10:57 AM Re: CHARMM 39b2: maximum number of table atoms exceeded [Re: rongzhenliao]
rmv Offline

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Registered: 09/17/03
Posts: 8379
Loc: 39 03 48 N, 77 06 54 W
I have no experience with SBOUND, so there's not much I can add.
_________________________
Rick Venable
computational chemist


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#37452 - 03/29/19 06:37 PM Re: CHARMM 39b2: maximum number of table atoms exceeded [Re: rongzhenliao]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4742
Loc: ~ 59N, 15E
Yes. The simulation will not be what you think. You have forced CHARMM to neglect a serious error (bomlev -2). NEVER RUN A CALCULATTION THAT REQUIRES YOU TO CHANGE THE DEFAULT BOMLEV (unless you really know what your are doing) At the very least some atoms will NOT be subject to the sbound force.
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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#37453 - 03/29/19 06:51 PM Re: CHARMM 39b2: maximum number of table atoms exceeded [Re: tyrion_jj]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4742
Loc: ~ 59N, 15E
It is related to the number of atoms that may be subjected to the sbound force. How many water oxygens do you have within the SBOUND sphere? The default size of the SBOUND table should be OK for a ~40A radius sphere.

For help with input files: Always submit a minimal file (the shortest possible!!!) that leads to the problem you observe.
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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