Re: [gmx-users] Single atom charge group implementation for CHARMM27 in 4.5.2

t;> >> -------------------- >> From: g...@hotmail.com >> To: gmx-users@gromacs.org >> Subject: RE: [gmx-users] Single atom charge group implementation for >> CHARMM27 in 4.5.2 >> Date: Wed, 3 Nov 2010 20:32:58

Re: [gmx-users] Single atom charge group implementation for CHARMM27 in 4.5.2

are used. Berk From: g...@hotmail.com To: gmx-users@gromacs.org Subject: RE: [gmx-users] Single atom charge group implementation for CHARMM27 in 4.5.2 Date: Wed, 3 Nov 2010 20:32:58 +0100 Hi, I saw your message, but I

RE: [gmx-users] Single atom charge group implementation for CHARMM27 in 4.5.2

I forgot to say that for the water models the rtp entries are only used to recognize the atoms. For the topology the itp files in the .ff dir are used. Berk From: g...@hotmail.com To: gmx-users@gromacs.org Subject: RE: [gmx-users] Single atom charge group implementation for CHARMM27 in

RE: [gmx-users] Single atom charge group implementation for CHARMM27 in 4.5.2

e group concept) 3. Termini charge groups were also overlooked. We can fix this. I added support for charge group numbers in the tdb file some time ago. Berk > Date: Wed, 3 Nov 2010 14:50:34 + > From: t.pig...@soton.ac.uk > To: gmx-users@gromacs.org > Subject: [gmx-users] Single atom

[gmx-users] Single atom charge group implementation for CHARMM27 in 4.5.2

Hi, I sent this message a few days ago to the list but have not had a reply. I feel some of the issues are quite important and so I am sending it again: I have a few questions/comments about the implementation of the single atom charge groups with the CHARMM27 force field that maybe someone