[gmx-developers] turning charges on/off
Jason de Joannis
jdejoan at emory.edu
Fri Oct 20 17:05:03 CEST 2006
Quoting Mark Abraham <Mark.Abraham at anu.edu.au>:
> Jason de Joannis wrote:
>> I wonder if it is possible to turn charges on and off during the
>> course of a simulation. Will PME still work? (I want to do monte
>> carlo mutations between different molecular species)
> So long as your system is well-defined at each time step, why
> wouldn't PME work? That algorithm isn't dependent on previous steps.
Well that is good news. I was thinking that there might be some kind of
pme array initializations etc that depend on number of charges.
> Anyway, this sort of thing isn't implemented in gromacs, and I
> imagine would be a large amount of work to implement. Good luck!
It shouldn't be that much work (hopefully). Just change the q-value and
hopefully Gromacs picks up on that... I will look into it some more
\ Jason de Joannis \
\ Emory University \
\ jdejoan at emory.edu \
\ 404-402-1332 \
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