[gmx-users] Error with CHARMM36 force field
laurenmr at bii.a-star.edu.sg
Tue Mar 13 09:20:20 CET 2018
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
However, when I include "define = -DUSE_OLD_C36" in my .mdp file I
receive this error at the grompp command:
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!
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