[CPMD-list] CPMD/GROMOS96 - Restarts with added H atoms

[Ian R. Greig]

Dear CPMD community,

I am having some problems starting an MD run from previously optimized 
wavefunction calculation.

The system I am using requires the automatic addition of the hydrogen 
atoms to topology file that contains a molecule (to be treated QM) with 
implicit hydrogens. The CPMD input file for the initial optimization is...

&QMMM
TOPOLOGY
topol.gr
COORDINATES
coord.gr
INPUT
input.gr
LONG RANGE ELECTROSTATIC COUPLING
RCUT_NN
8.0
RCUT_MIX
8.0
RCUT_ESP
8.0
SAMPLE_INTERACTING
10
GROMOS
ADD_HYDROGEN
7
1 3 7 8 11 14 16
&END

&CPMD
QMMM
OPTIMIZE WAVEFUNCTION
CONVERGENCE
1.0E-5  1.0E-4
SPLINE POINTS
3000
&END

&SYSTEM
ANGSTROM
POISSON TUCKERMAN
SYMMETRY
0
CELL
16.25  0.801  1.122  0  0  0
CUTOFF
10
CHARGE
+1
&END

&ATOMS
*H_GIA_BLYP KLEINMAN-BYLANDER
LMAX=S
4
5 10 13 18
*H_GIA_BLYP KLEINMAN-BYLANDER ADD_H
LMAX=S
10
*N_MT_GIA_BLYP KLEINMAN-BYLANDER
LMAX=P
1
4
*C_MT_GIA_BLYP KLEINMAN-BYLANDER
LMAX=P
8
1 3 6 7 8 11 14 16
*O_MT_GIA_BLYP KLEINMAN-BYLANDER
LMAX=P
5
2 9 12 15 17
&END

&DFT
  NEWCODE
  FUNCTIONAL BLYP
  GC-CUTOFF
  1.0E-06
&END

I then copy the GROMOS96 original coordinate, input and topology files to 
a new directory along with the RESTART file generated to a new directory 
and use the following CPMD input file to try and start an MD run...

&QMMM
TOPOLOGY
topol.gr
COORDINATES
coord.gr
INPUT
input.gr
LONG RANGE ELECTROSTATIC COUPLING
RCUT_NN
8.0
RCUT_MIX
8.0
RCUT_ESP
8.0
SAMPLE_INTERACTING
10
GROMOS
ADD_HYDROGEN
7
1 3 7 8 11 14 16
&END

&CPMD
QMMM
MOLECULAR DYNAMICS CP  
RESTART WAVEFUNCTION COORDINATES  
TEMPCONTROL IONS    
341.0 50.0  
MAXSTEP    
200  
TRAJECTORY SAMPLE    
20  
TIMESTEP    
4.0  
EMASS    
400.0
CONVERGENCE
1.0E-5  1.0E-4
SPLINE POINTS
3000
&END

&SYSTEM
ANGSTROM
POISSON TUCKERMAN
SYMMETRY
0
CELL
16.25  0.801  1.122  0  0  0
CUTOFF
10
CHARGE
+1
&END

&ATOMS
*H_GIA_BLYP KLEINMAN-BYLANDER
LMAX=S
4
5 10 13 18 
*H_GIA_BLYP KLEINMAN-BYLANDER ADD_H
LMAX=S
10
*N_MT_GIA_BLYP KLEINMAN-BYLANDER
LMAX=P
1
4
*C_MT_GIA_BLYP KLEINMAN-BYLANDER
LMAX=P
8
1 3 6 7 8 11 14 16
*O_MT_GIA_BLYP KLEINMAN-BYLANDER
LMAX=P
5
2 9 12 15 17
&END

&DFT
  NEWCODE
  FUNCTIONAL BLYP
  GC-CUTOFF
  1.0E-06
&END

The CPMD out file gives me the following warnings...

...
 RV30! NUMBER OF SPECIES HAS CHANGED                       5   31
 RV30! INCONSISTENT NUMBER OF ATOMS.
 RV30| WARNING! CANNOT READ COORDINATES FROM SECTION 4
 RV30| WARNING! NO INITIAL GEOMETRY
...

An the program terminates with the message 'stop, maybe too much 
translation'.

Any insights would be much appreciated.

Many thanks,

Ian


------------------------------------------------------------------
                          Ian R. Greig

Chemistry Department                   Room 209, Green College
Room E257 2036 Main Mall               6201 Cecil Green Park Road
Vancouver, British Columbia            Vancouver, British Columbia
CANADA V6T 1Z1                         CANADA V6T 1Z1
Tel: + 1 604 822 4626                  Tel: + 1 604 221 1971
Fax: + 1 604 822 2847

irg20 at cantab.net
irg20 at chem.ubc.ca
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