Hi Users,
I’m trying to use the MARTINI force field. I thought I had everything set up correctly but it’s not even running past the first minimization step. I’ve attached the simulation files. My guess it has something to do with using the charmm pair_style but not sure. Any help would be great.
Thanks
General_Sim.in (716 Bytes)
PBLA10.data (7.46 KB)
PBLA_sheet.ff (599 Bytes)
Hi Users,
I'm trying to use the MARTINI force field. I thought I had everything set
up correctly but it's not even running past the first minimization step.
I've attached the simulation files. My guess it has something to do with
using the charmm pair_style but not sure. Any help would be great.
it looks like you are using a very old version of the topotools
plugin. i strongly recommend to upgrade to a newer version of VMD and
also update the plugin from my home page. a lot of bugs have been
fixed since and useful new features have been added.
as for figuring out where the problem is: guessing is not a good
strategy. you best build only a small segment of your system and then
add the force field components one at time and see (pair, bond, angle,
dihedral), if they cause problems. i would not use the charmm dihedral
style, if you are not using a charmm force field. the same functional
form is available through other dihedral styles. then you can also use
a pair style w/o coulomb and speed things up a little bit.
axel.