1L2Y microcanonical simulation with VTS algorithm in ff_gab
-SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2
-nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 tbf &
-tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=64
+SEED=-3059743 REFSTR PDBREF MD RESCALE_MODE=2
+nstep=1000000 ntwe=10000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 &
+t_bath=300 reset_vel=0
WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
../../../1L2Y.pdb
22
D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
- SER D
+ SER D
0
0
+ 104.9286 87.6954 81.9040 82.4664 84.4658 83.9446 85.3958 91.4490
+ 94.6016 101.8618 119.3634 94.3628 96.2641 138.1186 96.2995 129.7022
+ 109.4446 106.3486 106.0416 108.7182
+ -100.4302 72.4264 66.0265 51.4337 53.5083 60.5686 44.1766 67.6037
+ -72.8136 -61.9155 -75.8939 67.3579 129.7011 -95.5708 63.9717 -74.5043
+ -122.3059 -134.6048 92.1133
+ 102.3561 120.0919 152.3636 134.9756 122.3426 152.1780 159.0518 100.5580
+ 139.9612 0.0000 0.0000 117.4525 137.0250 146.2899 0.0000 93.9014
+ 101.0251 113.0432 93.7775 153.8351
+ -82.3166 -56.6854 85.0901 -88.6662 -140.9453 38.0240 179.4707 -73.0903
+ -144.7967 0.0000 0.0000 -133.1635 -106.6593 -130.3055 0.0000 -102.7467
+ -111.6412 -122.0445 -102.3738 -143.3033
+