Re: [gmx-users] how to create a PEO Residue database

2009-09-27 Thread Justin A. Lemkul
lammps lammps wrote: Hi everyone, The structural formula of PEO is CH3-- O- CH2 - CH2 - (O - -CH2 - CH2 )n - O - -CH2 - CH2 - O - CH3 I have obtain all the OPLS-AA FF for PEO from a paper such as atomtypes, bondtypes, angletypes, and dihedraltypes. Then I have a .PDB of PEO. I need a

[gmx-users] how to create a PEO Residue database

2009-09-27 Thread lammps lammps
Hi everyone, The structural formula of PEO is CH3-- O- CH2 - CH2 - (O - -CH2 - CH2 )n - O - -CH2 - CH2 - O - CH3 I have obtain all the OPLS-AA FF for PEO from a paper such as atomtypes, bondtypes, angletypes, and dihedraltypes. Then I have a .PDB of PEO. I need a residuce to create .top and .g