[gmx-users] Creating Custom .rtp files

Momin Ahmad momin.ahmad at kit.edu
Mon Jul 31 13:47:50 CEST 2017


the .rtp file is located in the same directory as the force-field. When 
i type gmx gmx2pdb ..... then the log shows that the right path is 
considered and loads the needed .rtp fiels that already exist in the 
forc-field file. But my custom one is ignored.

Momin Ahmad

Am 25.07.2017 um 16:34 schrieb RAHUL SURESH:
> On Tue, 25 Jul 2017 at 5:58 PM, Momin Ahmad <momin.ahmad at kit.edu> wrote:
>> Hi,
>> I created a custom .pdb file and the associated .rtp file for the
>> force-field (amber99sb-ildn.ff). The command pdb2gmx works fine for the
>> 5.1.2 version of gromacs but not for the 2016.3 version. The 2016.3
>> version is a local installation in my /home/user folder. The log shows
>> the correct paths but does not consider my custom .rtp file.
> I would recommend to check whether the rtp file location and source where
> gmx  you have installed match. Apart from that I do not think any error
> with version of Gromacs.
>> Am i doing
>> something wrong with the newer version? I added two simple files of my
>> problem. Thanks in advance.
>> Cheers
>> Momin Ahmad
>> Karlsruher Institut of Technology
>> Germany
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Momin Ahmad

Karlsruhe Institute of Technology (KIT)
Steinbuch Centre for Computing (SCC)
Hermann-von-Helmholtz-Platz 1
76344 Eggenstein-Leopoldshafen
Phone: +49 721 608-24286
E-Mail: Momin.Ahmad at kit.edu

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