[gmx-users] Error with CHARMM36 force field
mark.j.abraham at gmail.com
Tue Mar 13 10:40:31 CET 2018
Yes, I guess it must be somehow incompatible. Maybe it worked with an older
version of GROMACS that worked differently - the mdp handling has had some
cleaning up over time, and some buggy behaviours may have been
inadvertently depended on. Perhaps this should be brought to the attention
of whoever maintains that file.
On Tue, Mar 13, 2018 at 10:17 AM laurenmr <laurenmr at bii.a-star.edu.sg>
> 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?
> On 13/03/2018 17:07, Mark Abraham wrote:
> > Hi,
> > What version of GROMACS is this? Did you edit your file using an
> > editor, such as anything on Windows?
> > Mark
> > On Tue, Mar 13, 2018 at 9:20 AM laurenmr <laurenmr at bii.a-star.edu.sg>
> >> 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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