[gmx-users] New ffAMBER Ports

several future additions to these ports, but are also happy to have others contribute to further development ... if you are interested in participating in such development, please drop me a line as we'd be grateful to have you contribute. Cheers, Eric Eric J. Sorin, Ph.D., Assistant Pro

Re: [gmx-users] Non integer charge for ARG and CYX?

Hi George, I just quickly checked the partial charges in ARG from the GROMACS v3.3.1 ffamber03.rtp file and the charges due indeed sum to +1, so I'm not sure why you're seeing non-integer total charge in the .rtp file it sounds like you might have a file that was modified by someone and ma

Re: [gmx-users] ffamber updates

Regards Maik Goette, Dipl. Biol. Max Planck Institute for Biophysical Chemistry Theoretical & computational biophysics department Am Fassberg 11 37077 Goettingen Germany Tel. : ++49 551 201 2310 Fax : ++49 551 201 2302 Email : mgoette[at]mpi-bpc.mpg.de mgoette2[at]gwdg.de WWW : http://w

[gmx-users] ffamber updates

Hi GROMACS users, We've updated our ffamber ports to include the AMBER-99SB force field. Please visit the new website for information and downloads: http://chemistry.csulb.edu/ffamber/. Eric ___ gmx-users mailing listgmx-users@gromacs.org http

[gmx-users] ffAMBER ports updated

Hi, We have updated the ffAMBER website to include AMBER ports for v3.3.1 and also incorporated the AMBER-03 force field of Duan et al. in all ffAMBER ports (v3.1.4 thru v3.3.1). Please visit http://folding.stanford.edu/ffamber/ for more info. Enjoy! Eric J. Sorin Pande Group Stanford