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 .gro. The questions are 1. What is the suitable residuce datebase of PEO I must create myselt for the command pdb2gmx conversing PDB to .top and .gro? 2. If there is a suitable residuce, what file should I change except the ffoplsaa.rtp? Any suggestion is appreciated. Thanks in advance. -- wende
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