[EMAIL PROTECTED] wrote: > It would be very > convenient if I could add these structures as new "residues" to the > definitions of some of the force fields (e.g., OPLSAA and GMX), so that I > could use pdb2gmx to generate topology files for a simulation, without > having to generate the topology files by hand.
thats exactly what i did a few years ago in the course of some research about using polymers as pigment dispersants, I made some rtp entries extending OPLS-AA to include residues (monomers) for common organic polymers such as polystyrene, poly acrylic acid and a few more. As charges I used ESPD charges from HF calculations in Gamess. Simulations including polymer chains of various chain lengths and composition then became quite easy to set up. Whether the OPLS VdW and non-nondond parameters are transferable to this kind of materials is a different question, and that research project was terminated before I could work out a definite answer there. If you are interested in more details contact me off list ( micb at uic edu) michael ____________________________________________________________________________________ Everyone is raving about the all-new Yahoo! Mail (http://advision.webevents.yahoo.com/mailbeta/) _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
