Hi Mark,

Thanks for the reply.

I use GROMACS-5.1.4 and I just use standard Linux editors. Please find my mdp file attached.

When I check in the file "old_c36_cmap.itp" I do find very long lines (> 4095 characters). Could this mean that this force field file is not compatible with this version of GROMACS?

Thanks,

Lauren


On 13/03/2018 17:07, Mark Abraham wrote:
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 <laure...@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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; ions.mdp - used as input into grompp to generate ions.tpr
; Parameters describing what to do, when to stop and what to save
define         = -DUSE_OLD_C36 ; Don't use cmap corrections
integrator      = steep         ; Algorithm (steep = steepest descent 
minimization)
emtol           = 1000.0        ; Stop minimization when the maximum force < 
1000.0 kJ/mol/nm
emstep      = 0.01      ; Energy step size
nsteps          = 50000         ; Maximum number of (minimization) steps to 
perform

; Parameters describing how to find the neighbors of each atom and how to 
calculate the interactions
nstlist             = 1             ; Frequency to update the neighbor list and 
long range forces
cutoff-scheme   = Verlet
ns_type             = grid              ; Method to determine neighbor list 
(simple, grid)
coulombtype         = PME               ; Treatment of long range electrostatic 
interactions
rcoulomb            = 1.0               ; Short-range electrostatic cut-off
rvdw                = 1.0               ; Short-range Van der Waals cut-off
pbc                     = xyz           ; Periodic Boundary Conditions (yes/no)
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