Release64:Qmmm rename

From NWChem

rename <filename>

This directive is allows to rename atoms in the QM region, based on the external file which specifies desired name( (1st column) and its PDB index (2nd column). The file is assumed to be located in the current run directory.

For example, if we need to rename atoms CB and OG that are part of our QM region

 ...
 ATOM     13  N   SER     2       0.211   0.284  -1.377        0.00     N
 ATOM     14  H   SER     2       0.886   1.158  -1.257        0.00     H
 ATOM     15  CA  SER     2      -0.320  -0.351  -0.166        0.00     C
 ATOM     16  HA  SER     2      -1.405  -0.183  -0.132        0.00     H
 ATOM     17  CB  SER     2      -0.001  -1.879  -0.106        0.00     C
 ATOM     18 2HB  SER     2       1.092  -2.012  -0.038        0.00     H
 ATOM     19 3HB  SER     2      -0.469  -2.317   0.784        0.00     H
 ATOM     20  OG  SER     2      -0.452  -2.678  -1.192        0.00     O
 ATOM     21  HG  SER     2      -1.351  -2.421  -1.392        0.00     H
 ATOM     22  C   SER     2       0.252   0.338   1.076        0.00     C
 ...

the following qmmm block can be used

 ...
 qmmm
  ...
  rename name.dat
  ...
 end
 task qmmm dft energy

where name.dat file

C1 17
OX 20

Here atoms are identified by the corresponding PDB atom index and renamed from default element based naming to C1 and OX.