Hi, We are doing FTIR studies in which we measure a tilt angle of a dipole to the Z axis. Now we would like to perform a simulation with orientation restraints according to that angle.
To be more specific, how can we perform an orientation restraints of the angle between vectors A and B, where vector A is a vector between 2 atoms in the system, and B is the z-axis? In the documentation of orientation restraints there's a possibility to input an observable in units of Hz (from NMR, see below), but what we have as input is the angle between the 2 vectors mentioned above. Is there a simple way to use the orientation restraints with non-NMR data? As we understand, ai and aj are two atoms which form vector A (in our example), how can we make our restraint related to the z-axis here, when there's no observable? Thanks in advance, Hadas Leonov. An example of orientation restraints taken from the gromacs manual: [ orientation restraints ] ; ai aj type exp. label alpha const. obs. weight; Hz nm3 Hz 1/Hz2 31 32 1 1 3 3 6.083 -6.73 1.0 43 44 1 1 4 3 6.083 -7.87 1.0 55 56 1 1 5 3 6.083 -7.13 1.0 65 66 1 1 6 3 6.083 -2.57 1.0 73 74 1 1 7 3 6.083 -2.10 1.0 _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
