Re: [gmx-users] ffamber_chcl3.gro

2007-12-04 Thread Arthur Roberts
Check out the gromacs examples in the ../share/gromacs/top for the format. spc.itp water parameters spc216.growater coordinates methanol.itp methanol parameters Best wishes, Art On Dec 4, 2007, at 5:32 PM, Dallas B. Warren wrote: So this means that f

RE: [gmx-users] ffamber_chcl3.gro

2007-12-04 Thread Dallas B. Warren
> > So this means that for me it's impossible to run the simulation of a phenol > > in a box of chloroform with ffamber99? > > No, it just means that you need to derive the parameters for these molecules > yourself according to the methods used in deriving the initial force fields. Or find the fi

RE: [gmx-users] ffamber_chcl3.gro

2007-12-04 Thread Justin A. Lemkul
used in deriving the initial force fields. -Justin > > > Date: Tue, 4 Dec 2007 12:01:01 -0500 > > From: [EMAIL PROTECTED] > > To: gmx-users@gromacs.org > > Subject: RE: [gmx-users] ffamber_chcl3.gro > > > > Quoting Mauro Puppett <[EMAIL PROTECTED]>: >

RE: [gmx-users] ffamber_chcl3.gro

2007-12-04 Thread Mauro Puppett
So this means that for me it's impossible to run the simulation of a phenol in a box of chloroform with ffamber99? > Date: Tue, 4 Dec 2007 12:01:01 -0500 > From: [EMAIL PROTECTED] > To: gmx-users@gromacs.org > Subject: RE: [gmx-users] ffamber_chcl3.gro > > Quotin

RE: [gmx-users] ffamber_chcl3.gro

2007-12-04 Thread Justin A. Lemkul
Quoting Mauro Puppett <[EMAIL PROTECTED]>: > > Hi all, > I have to run a simulation in a box of chloroform. > I've found a chcl3.itp and a chcl3_box.gro files but I'm using ffamber99 > forcefield. > Is it possible to modify someway the two files above? Where can I find the > informations to do tha

RE: [gmx-users] ffamber_chcl3.gro

2007-12-04 Thread Mauro Puppett
Hi all, I have to run a simulation in a box of chloroform. I've found a chcl3.itp and a chcl3_box.gro files but I'm using ffamber99 forcefield. Is it possible to modify someway the two files above? Where can I find the informations to do that? Thanks in advance