[gmx-users] binding Free energy

andrea andrea.spitaleri at iit.it
Thu Oct 23 18:21:41 CEST 2014


thanks Justin to point out our tool GMXPBSA  (GMXAPBS was the old one)


and new version 2.1:


The link to the program is still not avaliable but you can grab it here:


along with examples. For any help please consider to use our small 
mailing list here https://groups.google.com/forum/#!forum/gmxpbsa



On 23/10/2014 16:50, Justin Lemkul wrote:
> On 10/23/14 10:35 AM, Urszula Uciechowska wrote:
>> Dear gromacs user,
>> I would like to calculate Binding Free Energy Calculations for my
>> protein-DNA complex (already run for 50ns). Is there any manual or
>> tutorial (for more complex systems) available?
> See published methods like g_mmpbsa (very recent) or GMXAPBS.
> -Justin

Andrea Spitaleri PhD
Principal Investigator AIRC
D3 - Drug Discovery & Development
Istituto Italiano di Tecnologia
Via Morego, 30 16163 Genova
cell: +39 3485188790
ORCID: http://orcid.org/0000-0003-3012-3557

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