[gmx-users] Error with CHARMM36 force field

[Mark Abraham]

Hi,

What version of GROMACS is this? Did you edit your file using an unsuitable
editor, such as anything on Windows?

Mark

On Tue, Mar 13, 2018 at 9:20 AM laurenmr <laurenmr at bii.a-star.edu.sg> wrote:

> Hi Gromacs Users,
>
> I have downloaded the latest version of the CHARMM36M force field. My
> aim is to compare a simulation using CHARMM36M and CHARMM36. In the
> forcefield.itp there is an 'if' statement allowing the user to switch to
> the old CHARMM36 force field by directing to the old cmap itp:
>
> ; Allow the user to specify CHARMM36 parameters, instead
> ; Default behavior is to use CHARMM36m
> #ifdef USE_OLD_C36
> #include "old_c36_cmap.itp"
> #else
> #include "cmap.itp"
> #endif
>
> However, when I include "define = -DUSE_OLD_C36" in my .mdp file I
> receive this error at the grompp command:
>
> Fatal error:
> An input file contains a line longer than 4095 characters, while the
> buffer passed to fgets2 has size 4095. The line starts with: 'C NH1 CT1
> C NH1 1 24'
>
> Could anyone suggest a way around this or should I download an older
> version of CHARMM36 (before CHARMM36M)?
>
> Thanks in advance for the help!
>
> Lauren
>
>
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