[gmx-users] hydration free energy

[asaffarhi at post.tau.ac.il]

You can also read gromacs manual.
Best,
Asaf

Quoting 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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