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

Hi, I saw your message, but I wanted to discuss with others before answering. I have not had a chance for that yet, but I can answer anyhow. 1. This is a mistake. The person converting the original Charmm files edited his conversion script, but the "special cases" can not be treated with this s