[gmx-users] re: .HTP FILE

[Chandan Choudhury]

Hi Boopathi,

Adding hydrogen atoms to the hdb is explained in the sectio 5.6.4 of
gromacs manual 4.5.4. Please refer the manual.

Chandan



--
Chandan kumar Choudhury
NCL, Pune
INDIA


On Thu, Jan 10, 2013 at 11:32 AM, Subramaniam Boopathi <
boopathiphd at gmail.com> wrote:

> Dear All
>
>
>                 I  have created the pdb file for interaction of protein
> with new molecules. I am able to rum the pdb file successfully  but I am
> facing error in the Equillibration process. The Error shows that
>
>
>                                         *atom HAQ is missing in residue NIC
> 8 in the pdb file You might need to add atom HAQ to the hydrogen database
> of building block NIC  in the file aminoacids.hdb (see the manual)
> *
>                  likewise 14 atoms H atoms are missing in residu*e.Can
> anyone help me  how to add atom in .htp file for new molecules interacting
> with protein.Thanks in advance.
>
>
>
> with regards
> Boopathi.s
> *
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