Changeset ba939c7 for SMMP

Timestamp:

09/24/08 18:48:41 (16 years ago)

Author:

sandipan <sandipan@…>

Branches:

master

Children:

0f06b4a

Parents:

4fd4338

Message:

Fixing omega when structure is read from a PDB file

For Lund force field, the fixing of the omega angle did not
work when a structure was read in from a PDB file. This is now
fixed.

Also, fake nh2g, nh2 and cooh groups were added to lib.lun so
that no matter what is requested, if lib.lun is used, the
end groups are charged.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@19 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• SMMP/lib.lun (modified) (2 diffs)

SMMP/lib.lun

@@ -357 +357 @@
 h2             1.0           109.47          -60.     .044    1   3   0   0   0
 h3             1.0           109.47           60.     .044    1   3   0   0   0
-#nh2    3   1
-n              1.330         116.600  3*psi  180.    -.332   14   0   2   3   0
-h1             1.            112.     6*phi  180.     .076    4   1   0   0   0
-h2             1.            112.            -60.     .076    4   1   0   0   0
+#nh2    4   1
+n              1.330         116.600  3*psi  180.    -.242   13   0   2   3   4
+h1             1.            109.47   7*phi  180.     .354    3   1   0   0   0
+h2             1.            109.47           60.     .354    3   1   0   0   0
+h3             1.            109.47          -60.     .354    3   1   0   0   0
 #nh3+   4   1
+n              1.330         116.600  3*psi  180.    -.242   13   0   2   3   4
+h1             1.            109.47   7*phi  180.     .354    3   1   0   0   0
+h2             1.            109.47           60.     .354    3   1   0   0   0
+h3             1.            109.47          -60.     .354    3   1   0   0   0
+#nh2g   4   1
 n              1.330         116.600  3*psi  180.    -.242   13   0   2   3   4
 h1             1.            109.47   7*phi  180.     .354    3   1   0   0   0
@@ -371 +377 @@
 h2             1.            109.47           60.     .354    3   1   0   0   0
 h3             1.            109.47          -60.     .354    3   1   0   0   0
-#cooh   4   1
-c              1.520         111.000  2*phi  180.     .517    8   0  -2   3   0
-o              1.230         121.700           0.    -.351   11  -1   0   0   0
-oxt            1.230         121.700  9*pst  180.    -.334   10   1   4   0   0
-hxt            1.            110.    16*omt  180.     .235    5   3   0   0   0
+#cooh   3   1
+c              1.520         111.000  2*phi  180.     .395    8   0  -2  -3   0
+o              1.230         121.700           0.    -.664   12  -1   0   0   0
+oxt            1.230         121.700 10*pst  180.    -.664   12  -1   0   0   0
 #coo-   3   1
 c              1.520         111.000  2*phi  180.     .395    8   0  -2  -3   0