[gmx-users] rotamers during minimization
abdullah_renk_ahmed at hotmail.com
Thu Feb 10 19:14:01 CET 2011
I would like to know if gromacs is designed to try and keep as close to the original structure as much as possible? After minimizing a structure with phenyl-alanines I realized that a better minimization could be achieved if the rotamer had been changed during the minimization. However I have been unable to induce gromacs to do this on its own during minimization. I could of course, change the original structure but I prefer not to.
Thank you in advance, Abdullah Ahmed
My .mdp file is as follows:
;; User spoel (236); Wed Nov 3 17:12:44 1993; Input file;;cpp = /usr/bin/cppdefine = -DPOSRES constraints = noneintegrator = steepnsteps = 2000;; Energy minimizing stuff:;emtol = 0.2emstep = 0.001
nstcomm = 1ns_type = gridrlist = 1rcoulomb = 1rvdw = 1Tcoupl = noPcoupl = nogen_vel = no
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