RE: [gmx-users] ARG Charmm gmx 4.5.1

charge groups to be more precise) for the CHARMM force field in Gromacs. Berk From: g...@hotmail.com To: gmx-users@gromacs.org Subject: RE: [gmx-users] ARG Charmm gmx 4.5.1 Date: Fri, 17 Sep 2010 15:46:56 +0200 Hi, I think there is no point in exactly copying the way a certain program

RE: [gmx-users] ARG Charmm gmx 4.5.1

issues once and for all. Berk > Date: Fri, 17 Sep 2010 14:12:51 +0100 > From: t.pig...@soton.ac.uk > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] ARG Charmm gmx 4.5.1 > > Hi Berk and others, > > I have been wondering if there was another way to treat the large

Re: [gmx-users] ARG Charmm gmx 4.5.1

Hi Berk and others, I have been wondering if there was another way to treat the large charge groups for the CHARMM forcefield(s) in GROMACS, rather than using the -nochargegrp option. The reason I ask is because changing every atom to be in individual charge groups changes the forcefield (al

RE: [gmx-users] ARG Charmm gmx 4.5.1

omacs.org > Subject: Re: [gmx-users] ARG Charmm gmx 4.5.1 > > > You should change the charge group number. Every charge group include > several, like 3-4, atoms. Actually, the definition of charge group is > not significant if you use PME for the coulomb interaction. > > > n

Re: [gmx-users] ARG Charmm gmx 4.5.1

You should change the charge group number. Every charge group include several, like 3-4, atoms. Actually, the definition of charge group is not significant if you use PME for the coulomb interaction. nahren manuel wrote: > Dear Gromacs Users, > > I am using plain cutoff for my 12-mer protein. >

RE: [gmx-users] ARG Charmm gmx 4.5.1

Hi, No, you should never change the charges in a force field! Run pdb2gmx again with the -nochargegrp option. That will make the size of all charge groups a single atom. This will be done automatically in the 4.5.2 release which will be out soon. Berk Date: Fri, 17 Sep 2010 02:32:31 -0700 From