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

2018-03-13 Thread laurenmr
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

2018-03-13 Thread laurenmr
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

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

2018-03-13 Thread laurenmr
t 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:

[gmx-users] Error with CHARMM36 force field

2018-03-13 Thread laurenmr
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: