On Tue, Sep 3, 2013 at 10:09 AM, Alfredo Quevedo <alfredoq.fcq.unc.edu.ar>wrote:
> Dear Jason, thank you very much for you reply.
> I am using Amber12 and the MMPBSA.py module. I first considered adding
> the parameters of HW to the mdread.F90 file, but I believe that may no
> be the source of the problem, because when I use only one water molecule
> (which also has the HW atom type), the calculation finishes without any
> problem. When retaining 2 o more water molecules this problem arises.
> Also, I think that the missing parameters would also affect calculation
> on the complex, but they seem to crash when the receptor components is
> computed. I checked, and all water molecues are asigned the same atom type.
> To clearly demonstrate the problem yesterday I sent a mail with the
> files attached but they havent been approved by the moderator yet.
>
Please send them off-list. Large attachments place a burden on the mail
server, and large files should be avoided.
Thanks,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Sep 03 2013 - 08:30:03 PDT
