dynamic disulfides are working again in md

[unres.git] / examples / unres / new / MD / DYN_SS / dyn_ss / small_s.inp

diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss/small_s.inp b/examples/unres/new/MD/DYN_SS/dyn_ss/small_s.inp
new file mode 100644 (file)
index 0000000..eecd73e
--- /dev/null
+++ b/examples/unres/new/MD/DYN_SS/dyn_ss/small_s.inp
@@ -0,0 +1,21 @@
+small
+SEED=-1111333 MD ONE_LETTER
+nstep=20000  dt=0.1 ntwe=1000  ntwx=300   lang=0 tbf tau_bath=1.0 t_bath=400   &
+reset_moment=1000 reset_vel=0 damax=5.0 eq_time=1000 MDPDB PRINT_COMPON
+WSC=1.00000 WSCP=2.79405 WELEC=0.14581 WANG=1.95684 WSCLOC=0.17010             &
+WTOR=2.04698 WTORD=1.69624 WCORRH=1.84615 WCORR5=0.02730 WCORR6=0.00741        &
+WEL_LOC=1.21837 WTURN3=2.91386 WTURN4=0.73178 WTURN6=0.02391 WBOND=1.0         &
+CUTOFF=7.00000 WCORR4=0.00000 DYN_SS HT=5.0
+18
+GAAACAAAAAAAACAAAG
+2 5 14
+0 5 14
+ 0
+   94.2219  126.4898  126.2438   93.7788   91.7249   93.0837  110.1165  106.6607
+  125.1575   92.0650  121.3357  124.2571   95.2345  130.5054  128.1360   93.0353
+ -165.8597  -83.7767 -152.9424   76.6120   81.3368  -98.0882   88.3802   83.5550
+  175.2420   81.8485  -82.7157 -174.3585   87.2913  -95.5596 -166.1878
+  131.2386  132.3133  159.3888  133.7583  129.3963  131.2540  136.3920  139.4020
+  166.7033  127.2227  143.6798  167.3618  129.9654  144.5352  164.5225  129.4223
+  -75.7255  -78.7421  -84.7043  -88.2502  -78.0209  -77.9090 -105.8559 -104.7940
+  -78.0708  -75.8135  -92.6663  -82.4680 -104.3999  -81.1931  -79.8257  -76.0235