Added NHE to OPLS/AA pdb2gmx hydrogen database

The pdb2gmx residue database includes the NH2 capping group, and its
synonym NHE. The latter was missing from the .hdb, which is now fixed.

diff --git a/share/top/oplsaa.ff/aminoacids.hdb b/share/top/oplsaa.ff/aminoacids.hdb
index 1850a0d14f55237d8450a6172f409c0d9d1fa9e2..a7d8b1d72c02ba6f51159e7b138838599cef5aa3 100644 (file)
--- a/share/top/oplsaa.ff/aminoacids.hdb
+++ b/share/top/oplsaa.ff/aminoacids.hdb
@@ -157,6 +157,8 @@ NAC     2
 3      4       HH3     CH3     N       -C
 NH2     1       
 2      3       H       N       -C      -CA
+NHE     1       
+2      3       H       N       -C      -CA
 PHE     8       
 1      1       H       N       -C      CA
 1      5       HA      CA      N       C       CB