[gmx-users] atom types / FF

Arturas a3arzi at vaidila.vdu.lt
Mon Aug 9 17:09:47 CEST 2004


Some my previous simulations are done with ffG43a1. Now, I'm
simulating drug-protein complex. Drug has 'CR61' atom type that is not
implemented in ffG43a1, but in gmx  - is. 

Is any way to add 'CR61' atom type to 43a1 including somethere
gmx*.atp file or any similar way?

And more general question on FF: how implemented FF in GROMACS are
comparabale with each other ? Let's say the mentioned 43a1 vs. gmx ?

With best

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