Hi Justin,
Thanks for the reply. Will download now.
Thanks,
Lauren
On 13/03/2018 17:50, Justin Lemkul wrote:
On 3/13/18 5:47 AM, laurenmr wrote:
Hi Mark,
Thanks for the reply. I will contact the relevant person!
This was a bug very briefly when the latest tarball went online. I
fixed it months ago.
Please just download the latest tarball from
http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs.
-Justin
Thanks,
Lauren
On 13/03/2018 17:40, Mark Abraham wrote:
Hi,
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.
Mark
On Tue, Mar 13, 2018 at 10:17 AM laurenmr <laure...@bii.a-star.edu.sg>
wrote:
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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