attached is a tar file that contains TFE parameters. also included are charmm22 protein toppar files and example inputs. the TFE parameters are in a toppar stream file that requires a special version of the protein toppar files that includes our revised LJ parameters for the alkanes. the test cases will give you an idea how to use the stream file.
alex
School of Pharmacy University of Maryland 20 Penn Street Baltimore, MD, 21201
I am interested in the TFE-parameters, as well. Unfortunately, it really seems that the attachment sent to Idemaria containing these parameters got deleted - would it be possible to have the attachment uploaded again (see request of hlwood)?
Dear "Parameter-Gurus", I used the (Jan '04) TFE parameters kindly provided by Alex M. for simulation of a 80% (v/v) TFE/water-mixture. There seem to be too little TFE-TFE interactions/H-bonds as compared to experimental data(e.g. J.Phys.Chem. A 2005, 109, 7667-7676) probably resulting from wrong F-atom parameters. Is anybody working on a new optimization of CHarmm TFE parameters ? Maybe I could join this effort based on our experiences with different boxes @ various TFE/water ratios (e.g. 4%, 20%, 40%, 60%, 14%, 30% and 80%[v/v]) mixtures. best regards, David
I am attching the pdb of ligand coumarin infact I wish to try with charmm(academic) fo this to create top and param files, as i saw the Example top and param for TFP- drug like molecule, it was split up in to several molecules and then at the end top file are created, similary how could i split my molecule to create top file accoding to the available charmm sources. thanking you
