[gmx-users] RB and pair types.
David van der Spoel
spoel at xray.bmc.uu.se
Fri Jan 3 18:09:18 CET 2003
On Fri, 3 Jan 2003, J Simms wrote:
>Just a quicky to make sure I am this right ;-). To use RB function
>with the ffG43a2x, I add a dihedral type to the ffG43abon.itp section
>and comment out/delete the LCH2-LCH2 section of the [PAIR
>TYPES] in the ffG43a2xnb.itp. Do I need to do the same thing with
>the LCH2-LCH3 bit aswell??
There are no dihedrals involving a CH2-CH3 bond since it is the central
bond that counts. RB were parametrized on butane so it should work there.
>As always any help with be gratefully accepted.
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