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

[Vasileios Tatsis]

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 for your help
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