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Using different mixing rule
#37917 06/09/20 02:22 AM
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lin1209 Offline OP
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I know CHARMM FF uses Lorentz-Berthelot rules but is it possible to use custom epsilon and Rmin/2 for cross terms?
For example in Gromacs and Lammps, it is possible to define values in a format like CT1 OT1 0.24 0.06, when these values are present, they will be used instead of the combination rule that you specified and when they're missing the combination rule will be used.
Does CHARMM have such settings or am I only allow to use Lorentz-Berthelot?
I imagined info about this would be in the nonbonded documentation but I didn't find anything useful.

Thanks in advance!

Re: Using different mixing rule
lin1209 #37918 06/09/20 02:36 AM
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rmv Online Content
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Look for NBFIX


Rick Venable
computational chemist

Re: Using different mixing rule
lin1209 #37919 06/09/20 02:49 AM
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lin1209 Offline OP
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Thank you. This is exactly what I was looking for.


Moderated by  alex, lennart, rmv 

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