[gmx-users] charges in polymer
Mark.Abraham at anu.edu.au
Tue Nov 28 02:31:38 CET 2006
Dmitriy Golubobsky wrote:
> Dear Guru,
> i need an advice.
> i create 3 resudues for my polymer. ( begin-monomer, middle-monomer,
> optimize geometry and charges in gaussin 6-31G.
> formalize topology for OPLS force-field.
> but, i've got a question
> have i to do RESP of the charges of my monomers according to ff or not?
> if yes, what have i to use for it.
If you are extending a force field, read how they developed that force
field and do something consistent. The above looks more like you are
making something up entirely, in which case do whatever you like, but
you've got a better chance of getting past referees if you either use
something close to an existing methodology or demonstrate its
effectiveness by comparison with existing simulations or experiments.
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