[gmx-users] Re : Unusual Blow up

[Nima Soltani]

Nima Soltani <nima.slt at ...> writes:


> I really appreciate your time that you spend helping me Justin 
> the starting structure looks like this:
> https://www.dropbox.com/l/qGSSN0MRJKUtJronECThnn
> and the topology of the *metal* is:
> https://www.dropbox.com/l/c0Cp7RUeuaoDGS7aSuk1Sn

In fact this topology needs some little corrections 
 GOLD should be replaced with SILV 
that is :
https://www.dropbox.com/l/55rPP9bm78F5Mq3HSYHgQo 
:-) 

> 
> AGSS are atom types of surface ag atom 
> AGBB bulk atoms 
> AGII some virtual atom types on the surface
> AGCC Charge associated with Drude Oscillators (connected to every AGBB &
> AGSS through constraint)
> 
> -Nima  
>