[gmx-users] Fwd: How can I do the simulation of a protein with Tyr (SO3H)

Mark Abraham Mark.Abraham at anu.edu.au
Wed Mar 28 08:12:14 CEST 2007

fulya caglar wrote:
>     Hi Tsjerk,
>     Do you know how can I add parameters for sulfite bound?You are right 
> I have little experience in this field but maybe one of my friends can 
> do this.I would be very grateful if you can explain  parameterization 
> briefly.

It's an involved process, which varies considerably depending on the 
force field you're trying to extend. You should start by reading the 
paper that describes the parameterization of the force field you're 
trying to extend, and then thinking hard about how you can follow a 
similar process to get parameters that are consistent.


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