[gmx-users] Question about Thermodynamic Integration

Albert mailmd2011 at gmail.com
Wed Aug 8 11:35:12 CEST 2012

you have to run 10X times with different random seeds to confirm your 
results. Most importantly, you have to do biochemistry mutagenis to 
fully support your hypothesis otherwise nobody will believe your 
theoretical results

good luck

On 08/08/2012 09:11 AM, Asaf Farhi wrote:
> 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)?
> Thanks,
> Best regards,
> Asaf--
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