Fix alanine dipeptide example by including CRYST record in explicit; add...

Fix alanine dipeptide example by including CRYST record in explicit; add .inpcrd files for explicit and implicit.

Fix alanine dipeptide example by including CRYST record in explicit; add...
Fix alanine dipeptide example by including CRYST record in explicit; add .inpcrd files for explicit and implicit.
1d75fbfc · John Chodera (MSKCC) · 7ccab818 · 1d75fbfc · 1d75fbfc · 1d75fbfc
Commit 1d75fbfc authored Jan 02, 2016 by John Chodera (MSKCC)
3 changed files
--- a/wrappers/python/tests/systems/alanine-dipeptide-explicit.inpcrd
+++ b/wrappers/python/tests/systems/alanine-dipeptide-explicit.inpcrd
--- a/wrappers/python/tests/systems/alanine-dipeptide-explicit.pdb
+++ b/wrappers/python/tests/systems/alanine-dipeptide-explicit.pdb
--- a/wrappers/python/tests/systems/alanine-dipeptide-implicit.inpcrd
+++ b/wrappers/python/tests/systems/alanine-dipeptide-implicit.inpcrd
+ACE
+    22
+   2.0000010   1.0000000  -0.0000013   2.0000010   2.0900000   0.0000001
+   1.4862640   2.4538490   0.8898240   1.4862590   2.4538520  -0.8898200
+   3.4274200   2.6407950  -0.0000030   4.3905800   1.8774060  -0.0000066
+   3.5553754   3.9696488  -0.0000031   2.7331200   4.5561601  -0.0000013
+   4.8532621   4.6139253  -0.0000043   5.4075960   4.3155388   0.8898152
+   5.6613044   4.2208425  -1.2321480   5.1232615   4.5213630  -2.1312016
+   6.6304840   4.7189354  -1.2057907   5.8085401   3.1408724  -1.2413850
+   4.7126759   6.1294185   0.0000014   3.6006445   6.6527027   0.0000062
+   5.8460533   6.8348833   0.0000025   6.7370014   6.3591620  -0.0000004
+   5.8460551   8.2838837   0.0000062   4.8185761   8.6477349   0.0000104
+   6.3597984   8.6477313   0.8898283   6.3597900   8.6477354  -0.8898187