Witryna10 paź 2003 · I am trying to find out the relationship between cellBasisVector and PMEGridSize for PME simulations. I thought that maybe for a periodic box with sides defined along the x,y,z axes, and a 1 Å grid, PMEGridSize is set to the nearest integer roundup (or down?) of cellBasisVector in the corresponding dimension, but after … Witryna8 lip 2004 · In reply to: Shirley Hui: "cellBasisVector x,y,z values" Next in thread: Brian Bennion: "Re: cellBasisVector x,y,z values" Messages sorted by: [ attachment ] …
namd-l: How to set magnitude of cellBasisVector?
Witryna13 lis 2013 · > creating a triclinic cell with a a c 90 90 120 cell parameters. In NAMD > you need to transform that into the cartesian basis and feed those > values to the cellBasisVector cards. > > I did some tests today and found out what Jason pointed out: NAMD ignores the information in .rst/.inpcrd file (the last line) and uses only the Witryna12 cze 2011 · NAMD will not read the box information from the crd/rst file generated from tleap/sleap. Instead you will have to specify the box information using the … ruby massey
namd-l: Re: cellBasisVector x,y,z values
Witryna20 cze 2006 · Should we use extendedSystem instead of cellBasisVector determined by the size of each step? Sincerely, Jas ----- Jasmine Next message: Ching Wong: … Witryna20 cze 2006 · Should we use extendedSystem instead of cellBasisVector determined by the size of each step? Sincerely, Jas ----- Jasmine Next message: Ching Wong: "support TIP5? doubt on high temperature MD" Previous message: George M. Giambasu: "non-cubic boxes for Periodic Boundary Conditions" Next in thread: JC Gumbart: "RE: … Witryna24 lip 2009 · How to set magnitude of cellBasisVector? From: Aurum Bai (javacfish_at_yahoo.com.cn) Date: Fri Jul 24 2009 - 00:52:19 CDT ... I do the namd … ruby massage spa