[gmx-users] hydration free energy

[asaffarhi at post.tau.ac.il]

> Am I need to use both sc-alpha and sc-coul in that case or it is  
> enouth to write
> sc-coul                  = no       ; linear interpolation of  
> Coulomb (none in this case)
> as in the mentioned tutorial?

I don't have experience in the parameters. You can investigate it or  
wait for experienced people to respond.

Best,
Asaf


Quoting dgfd dgdfg <roinato at mail.ru>:

>> If there are no vdW and Coul it still calculates the average  
>> energy, which without soft-core technique can be very large when  
>> atoms overlap.
>> You can read   
>> http://www.sciencedirect.com/science/article/pii/S0010465516303411  
>> Eq. (2) and the following text etc.
>  >You can try a soft-core technique to see if it is better.
> Am I need to use both sc-alpha and sc-coul in that case or it is  
> enouth to write
> sc-coul                  = no       ; linear interpolation of  
> Coulomb (none in this case)
> as in the mentioned tutorial?
>
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