[gmx-users] binding Free energy

[andrea]

Hi,

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

http://www.sciencedirect.com/science/article/pii/S0010465514002240

and new version 2.1:

http://www.sciencedirect.com/science/article/pii/S0010465514003154

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

http://gdriv.es/gmxpbsa

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

Best

and

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
http://www.iit.it/en/d3-people/andrea-spitaleri.html
ORCID: http://orcid.org/0000-0003-3012-3557