Re: [gmx-users] Edit on-the-fly topology files (stateA->stateB)

On 5/12/2011 12:17 AM, Vasileios Tatsis wrote: Greetings GrOmAcS Users, I want to calculate the free energy, for different (de)protonation states, of a certain compound. This requires to edit by hand many topology files. Is there a code that can do it on-the-fly or any ideas(algorithm) how i

[gmx-users] Edit on-the-fly topology files (stateA->stateB)

Greetings GrOmAcS Users, I want to calculate the free energy, for different (de)protonation states, of a certain compound. This requires to edit by hand many topology files. Is there a code that can do it on-the-fly or any ideas(algorithm) how it can be done automatically? Thanks in advance f