[gmx-users] Question about Thermodynamic Integration

Asaf Farhi asaf.farhi at weizmann.ac.il
Wed Aug 8 09:11:44 CEST 2012

Dear Gromacs users

Hi. I wanted to ask about the use of Thermodynamic Integration.
If the two compared molecules have a different number of atoms (e.g Theophylline and Methylxanithe) what should I do in order to simulate it well (it's written that you have to have the same number of atoms)?

Best regards, 

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