Merge branch 'prerelease-3.2.1'

[unres.git] / ctest / 1l2y_micro.inp

diff --git a/ctest/1l2y_micro.inp b/ctest/1l2y_micro.inp
new file mode 100644 (file)
index 0000000..c0c545c
--- /dev/null
+++ b/ctest/1l2y_micro.inp
@@ -0,0 +1,27 @@
+1L2Y microcanonical simulation with VTS algorithm in ff_1l2y
+SEED=-3059743 PDBREF MD RESCALE_MODE=2
+nstep=100000  ntwe=1000   ntwx=10000  dt=0.01 damax=20.0 dvmax=20.0 lang=0     &
+t_bath=300 reset_vel=0 PRINT_COMPON
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
+CUTOFF=7.00000 WCORR4=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  
+ 0
+ 0
+  123.3156   86.6740   84.7116   86.7723   88.3113   88.7783   87.9593   91.8650
+   85.6691   96.8119  120.2171   94.5567   89.7129   90.0127   87.8886  139.9802
+  115.3568  105.7843  110.2352  142.9354
+  -81.2685   64.8566   59.2424   47.3521   48.5272   53.2835   44.9630   77.3277
+  -75.8230  -54.9973  -61.4804   60.8916  144.3285  -69.8206   63.7254  -74.1345
+ -109.8218 -138.6153   60.9332
+   94.7900  118.7380  156.8878  142.9433  120.6781  155.4634  142.9074  127.2232
+  140.8296    0.0000    0.0000  117.8482  136.4043  128.3119    0.0000  105.0494
+  112.4179  114.3846   93.1584  154.6625
+  -84.6887  -57.0623   80.4447  -89.8194 -133.2169   45.2658 -157.8500 -142.4471
+ -141.1460  180.0000  180.0000 -131.6010 -105.7006 -120.1868  180.0000 -109.0446
+ -121.4661 -122.3572 -101.8309 -130.6995