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Re: CHARMM 39b2: maximum number of table atoms exceeded
rmv #37450 03/29/19 08:15 AM
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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!

Re: CHARMM 39b2: maximum number of table atoms exceeded
rongzhenliao #37451 03/29/19 02:57 PM
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I have no experience with SBOUND, so there's not much I can add.


Rick Venable
computational chemist

Re: CHARMM 39b2: maximum number of table atoms exceeded
rongzhenliao #37452 03/29/19 10:37 PM
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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
Re: CHARMM 39b2: maximum number of table atoms exceeded
tyrion_jj #37453 03/29/19 10:51 PM
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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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