Re: [gmx-users] water with atom-based cut-off ...

On 4/07/2012 11:43 PM, Michael Brunsteiner wrote: hi, i'd like to do a simulation of a solute in water - trying to reproduce some literature data i try to be consistent and use an atom-based cut-off. for this each atom needs to be its own charge-group ... so when i change spc.itp from: 1

[gmx-users] water with atom-based cut-off ...

hi, i'd like to do a simulation of a solute in water - trying to reproduce some literature data i try to be consistent and use an atom-based cut-off. for this each atom needs to be its own charge-group ... so when i change spc.itp from: 1  opls_116   1    SOL OW  1  -0.82