[gmx-users] Force-field checking options

Hi. I'm fairly new to GROMACS, and I've been using it to run some classical MD simulations. In order to be sure that I'm using the correct force field (I had to add a molecule to CHARMM27), I'm comparing it to another simulation code that I know well, CP2K (using GROMACS 4.5.4 and a recent CVS ve

Re: [gmx-users] Force-field checking options

ROMACS users > > > > To: Discussion list for GROMACS users > > Subject: Re: [gmx-users] Force-field checking options > > Date: Wed, 03 Aug 2011 00:12:35 -0400 > > > > > > mcgrath wrote: > > > Hi. I'm fairly new to GROMACS, and I'

Re: [gmx-users] Force-field checking options

bug will probably be something stupid I did in setting it all up. Thanks! Cheers, Matt On 3/08/2011 3:45 PM, Mark Abraham wrote: > On 3/08/2011 3:34 PM, mcgrath wrote: >> Hi Justin, thanks for the response. For the big system, the dihederal >> is still fine, while now the imp

Re: [gmx-users] Force-field checking options

hanks! Cheers, Matt > > Forwarded Message > > From: Mark Abraham > > Reply-to: Discussion list for GROMACS users > > To: Discussion list for GROMACS users > > Subject: Re: [gmx-users] Force-field checking options &