Hey Gromacs folks, I hope a happy new year full of lots of successful simulations for everybody.
Hassan On Dec 31, 2010, at 4:09 PM, "Justin A. Lemkul" <[email protected]> wrote: > > > Jianhui Tian wrote: >> Hi gmx users, >> I tried to calculate both the mass density and electron density for the >> water layer of a membrane simulation. The mass density is 1000 kg/m^3, >> however the electron density I got is smaller than about 0.33 e/A^3. I > > How much smaller? > >> am using a CHARMM force field and the CHARMM version of TIP3P water. Am I >> doing anything wrong when calculating the electron density? Thanks a lot. > > Possibly, but without seeing what you used for input, information about your > simulation, etc it's impossible to say. > > -Justin > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > 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/Support/Mailing_Lists -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! 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/Support/Mailing_Lists
