CHARMM input file for dftb3 energy+gradient

dftb3_gradient.inp

* water dimer test case for DFTB3 (D3RD HBON)
* DFTB3 single point + gradient.

bomlev 0
! prnlev 7

if ?SCCDFTB .NE. 1 then
  echo "Test NOT Performed."
  STOP
endif

OPEN UNIT 21 NAME data/top_all22_prot_na.inp READ FORM
READ RTF card UNIT 21
CLOSE UNIT 21

OPEN UNIT 22 NAME data/par_all22_prot_na.inp READ FORM
READ PARA card UNIT 22
CLOSE UNIT 22

read psf card
PSF CMAP CHEQ

       1 !NTITLE
* WATER DIMER

       6 !NATOM
       1 SOLV 1    TIP3 OH2    75  -0.834000       15.9994           0   0.00000     -0.301140E-02
       2 SOLV 1    TIP3 H1      4   0.417000       1.00800           0   0.00000     -0.301140E-02
       3 SOLV 1    TIP3 H2      4   0.417000       1.00800           0   0.00000     -0.301140E-02
       4 SOLV 2    TIP3 OH2    75  -0.834000       15.9994           0   0.00000     -0.301140E-02
       5 SOLV 2    TIP3 H1      4   0.417000       1.00800           0   0.00000     -0.301140E-02
       6 SOLV 2    TIP3 H2      4   0.417000       1.00800           0   0.00000     -0.301140E-02

       6 !NBOND: bonds
       1       2       1       3       2       3       4       5
       4       6       5       6

       2 !NTHETA: angles
       2       1       3       5       4       6

       0 !NPHI: dihedrals


       0 !NIMPHI: impropers


       0 !NDON: donors


       2 !NACC: acceptors
       1       0       4       0

       0 !NNB

       0       0       0       0       0       0

       2       0 !NGRP NST2
       0       1       0       3       1       0

       1 !MOLNT
       1       1       1       1       1       1

       0       0 !NUMLP NUMLPH

       0 !NCRTERM: cross-terms

energy


read coor card
*  WATER DIMER
     6
    1    1 TIP3 OH2    0.00383   1.51352   0.00000 SOLV 1      0.00000
    2    1 TIP3 H1     0.07008   0.54699   0.00000 SOLV 1      0.00000
    3    1 TIP3 H2     0.91405   1.81984   0.00000 SOLV 1      0.00000
    4    2 TIP3 OH2    0.00383  -1.39648   0.00000 SOLV 2      0.00000
    5    2 TIP3 H1    -0.52273  -1.65157   0.76401 SOLV 2      0.00000
    6    2 TIP3 H2    -0.52273  -1.65157  -0.76401 SOLV 2      0.00000

define qm sele all end

scalar WMAIN set 1.0 sele (qm) .and. type O*  SHOW end
scalar WMAIN set 2.0 sele (qm) .and. type H*  SHOW end

SCCDFTB remove CHRG 0.0 SELE QM END TEMP 0.0 SCFT 1e-7 D3RD HBOND
! SCCDFTB remove SELE qm END TEMP 0.0 SCFT 1e-10 CHRG 0.0

energy

coor force comp
print coor comp

stop