R: Re: Re: [gmx-users] PTFE polymer chain

2013-04-09 Thread luanadelore...@libero.it
r the fast reply.Luana. Messaggio originale Da: jalem...@vt.edu Data: 09/04/2013 19.02 A: "luanadelore...@libero.it", "Discussion list for GROMACS users" Ogg: Re: Re: [gmx-users] PTFE polymer chain Please keep the discussion on the gmx-users list. O

Re: Re: [gmx-users] PTFE polymer chain

2013-04-09 Thread Justin Lemkul
Please keep the discussion on the gmx-users list. On Tue, Apr 9, 2013 at 12:55 PM, luanadelore...@libero.it < luanadelore...@libero.it> wrote: > Hi Justin, > > thansk for the fast reply. > > The exact command is this: > > pdb2gmx -ff /home/user01/work/oplsaa.ff/ -f PTFE10.pdb -chainsep ter > > >

Re: [gmx-users] PTFE polymer chain

2013-04-09 Thread Justin Lemkul
On Tue, Apr 9, 2013 at 12:21 PM, luanadelore...@libero.it < luanadelore...@libero.it> wrote: > > Hi > I'm a new user of Gromacs and I want to construct a linear chain of > polytetrafluoroethylene using the force field oplsaa. > I created a work directory and I modified the rtp files by introducin

[gmx-users] PTFE polymer chain

2013-04-09 Thread luanadelore...@libero.it
Hi I'm a new user of Gromacs and I want to construct a linear chain of polytetrafluoroethylene using the force field oplsaa. I created a work directory and I modified the rtp files by introducing 3 new residues corresponding to my starter of chain (TFEa), my internal residue (TFEi), and my ter