[gmx-users] OPLS AA/M error

[Sla s]

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
>