[gmx-users] MMPBSA & GMXPBSA 2.1

[andrea spitaleri]

Hi Thomas,

please forward your request to the GMXPBSA mailing list: 
https://groups.google.com/forum/#!forum/gmxpbsa

probably it is a problem about the configuration

Best

and

On 26/12/2014 08:57, Tom wrote:
> Dear GXM Users,
>
> Is there anyone who has the experience of GMXPBSA 2.1?
>
> I download the package and DEMO and gave a quick test of DEMO.
> There is always a Error report for all the 3 Examples in the DEMO.
>
> e.g. for the Example 1
> -------------
> Setting the PBS queque variables
>
> 01:49:50 Generating the centered PDB structures in P53...
> 01:49:50
>   ERROR: I could not find _comp0.pdb in
> /home/user1/Research/Software/DEMO/EXAMPLE1/P53. Exiting...
>
> ------------------
>
> Thanks for the help!
>
> Thomas

-- 
Andrea Spitaleri PhD
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