[gmx-users] site-site Coulombic force

Hi all,  Is it possible in GROMACS to print  the individual site-site Coulombic force along with respective co-ordinates of the sites in each time step as output e.g. for simulation of rigid water.  Thanks,  Best regards  Biki -- View this message in context: http://gromacs.5086.x6

[gmx-users] confusion about pdb file and coordinate.xvg file

coordinates in both the files? Thanks, Best Regards, Biki traj.pdb http://gromacs.5086.n6.nabble.com/file/n5005150/traj.pdb Hcoord.xvg http://gromacs.5086.n6.nabble.com/file/n5005150/Hcoord.xvg -- View this message in context: http://gromacs.5086.n6.nabble.com/confusion-about-pdb-file

[gmx-users] confusion about pdb file and coordinate.xvg file

then  what may be the possible cause of having different coordinates in both the files?  Thanks,  Best Regards,  Biki  Hcoord.xvg (57K) http://gromacs.5086.n6.nabble.com/attachment/5005151/0/Hcoord.xvg traj.pdb (167K) http://gromacs.5086.n6.nabble.com/attachment/5005151/1/traj.pdb -- View

[gmx-users] Re: confusion about pdb file and coordinate.xvg file

Thanks Justin for your reply. -- View this message in context: http://gromacs.5086.n6.nabble.com/confusion-about-pdb-file-and-coordinate-xvg-file-tp5005151p5005163.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing listgmx-users@gromacs.org

[gmx-users] average electric field on hydrogen/deuterium as a function of time from MD of water/D2O

to calculate the electrostatic field I divided this force by the charge of hydrogen in the spce model. Is this the correct way to calculate electrostatic field on deuterium atom of rigid D2O. If I am going wrong anyway, then suggestions for calculating the same in gromacs. Regards, Biki