Re: [gmx-users] Error with CHARMM36 force field

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

Re: [gmx-users] Error with CHARMM36 force field

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

Re: [gmx-users] Error with CHARMM36 force field

Hi Mark, Thanks for the reply. I will contact the relevant person! 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

Re: [gmx-users] Error with CHARMM36 force field

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

Re: [gmx-users] Error with CHARMM36 force field

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

Re: [gmx-users] Error with CHARMM36 force field

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 wrote: > Hi Gromacs Users, > > I have downloaded the latest version of the CHARMM36M force field. My >

[gmx-users] Error with CHARMM36 force field

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: