&files -p HID.top -c HID.crd -o cfsamp_II.out &end &configs % Backbone phi and psi sampling GridSample :2@C :3@N :3@CA :3@C { -180.0 180.0 } fbhw 10.0 Krst 64.0, GridSample :3@N :3@CA :3@C :4@N { -180.0 180.0 } fbhw 10.0 Krst 64.0, % Make sure that the backbone does not form hydrogen bonds with itself Set :1@O :2@H { 50.0 50.0 } fbhw 47.5 Krst 64.0, Set :1@O :3@H { 50.0 50.0 } fbhw 47.5 Krst 64.0, Set :1@O :4@H { 50.0 50.0 } fbhw 47.5 Krst 64.0, Set :1@O :5@H { 50.0 50.0 } fbhw 47.5 Krst 64.0, Set :2@O :3@H { 50.0 50.0 } fbhw 47.5 Krst 64.0, Set :2@O :4@H { 50.0 50.0 } fbhw 47.5 Krst 64.0, Set :2@O :5@H { 50.0 50.0 } fbhw 47.5 Krst 64.0, Set :3@O :4@H { 50.0 50.0 } fbhw 47.5 Krst 64.0, Set :3@O :5@H { 50.0 50.0 } fbhw 47.5 Krst 64.0, Set :4@O :5@H { 50.0 50.0 } fbhw 47.5 Krst 64.0, RandomSample :3@CG :3@CB :3@CA :3@N { -180.0 180.0 } Krst 16.0, RandomSample :3@ND1 :3@CG :3@CB :3@CA { -180.0 180.0 } Krst 16.0, combine 1 2, count = 64, verbose 1, maxcyc = 5000, strainlim = 20.0, bstrain = 10.0, astrain = 10.0, % Reshuffling nshuffle = 2, shuffle bootstrap, % Output controls outbase 'Conf', 'Conf', write 'cdf', 'pdb', outsuff 'cdf', 'pdb', &end