[gmx-users] Re: Overriding "genpairs=yes" default for one specific molecule?
wlash at ucalgary.ca
Sat Apr 16 00:57:47 CEST 2005
Okay, so let me get this straight. If I do not include a pair definition under [ pairs ] then no 1-4 interaction parameters will be calculated, despite having genpairs = yes set in the defaults section of the forcefield?
> You can exclude as many bonded neighbors as you want for your molecule
> (set right next to the molecule name). 1-4 Pairs have to be added
> explicitly so that you have full control. Check e.g. and OPLS protein
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