[gmx-users] Question about Thermodynamic Integration
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
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)?
> Best regards,
> gmx-users mailing list gmx-users at gromacs.org
> * Only plain text messages are allowed!
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
More information about the gromacs.org_gmx-users