[gmx-users] gas-phase protein simulation

[Justin A. Lemkul]

Shi, Huilin wrote:
> Hi,
> 
> Thank you for your reply.
> 
> My concern is that if  rcoulomb and rvdw are set to be zero, does it 
> mean that
> there are no coulombic and van der waals forces involved in the simulation?
> 
> I guess there are still coulombic and van der waals forces between atoms 
> of a single protein molecule.
> 
> Or does setting the cutoff to be zero just mean there is no forces 
> between neighbored molecules?
> 

Setting cutoffs to zero means infinite cutoffs - all interactions are calculated.

-Justin

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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