[gmx-users] charges in polymer

Mark Abraham 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, 
> end-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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