[gmx-users] OPLS AA/M error

[Dallas Warren]

https://www.mail-archive.com/search?l=gromacs.org_gmx-users@maillist.sys.kth.se&q=subject:%22Re%5C%3A+%5C%5Bgmx%5C-users%5C%5D+pdb2gmx+error%22&o=newest&f=1

The power of a web search ;)  Might be something there to point you in
the right direction.

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a nail.
On Thu, 22 Nov 2018 at 20:00, Sla s <slasta.gmx at gmail.com> wrote:
>
> Dear GMX Users,
> I am you again for a help with the issue I have encountered as
> I need to have it solved. If there is anyone who might have
> any idea of what is going on I would be grateful for contact.
>
> I wanted to conduct MD simulations using the newest OPLS-AA
> force field parameters - OPLS AA/M. I downloaded the folder
> with parameters from the main website of the developers
> and put it to the GMX top directory. The new ff is recognised,
> but while using pdb2gmx to create a topology file for my protein
> I receive such an error:
>
> "
> Program:     gmx pdb2gmx, version 2018.3
> Source file: src/gromacs/gmxpreprocess/toputil.cpp (line 482)
>
> Fatal error:
> tpA = 49549, i= 0 in print_atoms
>
> "
>
> Has anyone encountered such an error? I found an old post where
> the concern was if the ff parameters were not modified by the user
> who asked for help with a similar error prompt. But it surely is not
> the case for me. I checked that the top file was easily created using
> the default OPLS-AA (from 2001) in Gromacs 2018.3.
> Could anyone help me with that?
> Cheers,
>    Strach
>
> pon., 19 lis 2018 o 18:53 Sla s <slasta.gmx at gmail.com> napisał(a):
>
> > Hi all Gromacs Users,
> > I wanted to conduct MD simulations using the newest OPLS-AA
> > force field parameters - OPLS AA/M. I downloaded the folder
> > with parameters from the main website of the developers
> > and put it to the GMX top directory. The new ff is recognised,
> > but while using pdb2gmx to create a topology file for my protein
> > I receive such an error:
> >
> > "
> > Program:     gmx pdb2gmx, version 2018.3
> > Source file: src/gromacs/gmxpreprocess/toputil.cpp (line 482)
> >
> > Fatal error:
> > tpA = 49549, i= 0 in print_atoms
> >
> > "
> >
> > Has anyone encountered such an error? I found an old post where
> > the concern was if the ff parameters were not modified by the user
> > who asked for help with a similar error prompt. But it surely is not
> > the case for me. I checked that the top file was easily created using
> > the default OPLS-AA (from 2001) in Gromacs 2018.3.
> > Could anyone help me with that?
> > Cheers,
> >    Strach
> >
> --
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