[gmx-users] CPMD/GROMACS wavefunction optimization
limingru
mruli at sina.com
Sat Jun 9 20:26:47 CEST 2018
Hi everyone, I'm trying to study on the damage of base by free hydroxyl radicals using GROMACS-CPMD program. However, error occurred in optimization of wave function. Would everyone tell me wheher the interface GMX and the OPTIMIZE option cannot be used at the same time? if permitted, How did I do? Please see the related content of the CPMD_inp.tmpl and em.mdp. Thanks in advance.#CPMD_inp.tmpl
&CPMD INTERFACE GMX PCGFIRST
MOLECULE CENTER OFF
PCG MINIMIZE
OPTIMIZE WAVEFUNCTION
LSD
&END
&DFT
FUNCTIONAL BLYP
GRADIENT CORRECTION BECKE88 LYP
LDA CORRELATION LYP
GC-CUTOFF
1.D-6
&END
&SYSTEM
POISSON SOLVER TUCKERMAN
SYMMETRY
0
ANGSTROM
CELL
29.555 0.6398 0.92862 0.0 0.0 0.0
MULTIPLICITY
2
CUTOFF
40.0
CHARGE
-0.40999
&END
&ATOMS
*H_VDB_PBE.psp FORMATTED
LMAX=S
*O_VDB_PBE.psp FORMATTED
LMAX=P
*C_VDB_PBE.psp FORMATTED
LMAX=P
*N_VDB_PBE.psp FORMATTED
LMAX=P
&END#em.mdp
constraints = all-bondsintegrator = steep
constraint_algorithm= shake
QMMM = yes
QMmethod = CPMD
QMMMscheme = normal
QMMM-grps = QM
QMbasis = STO-3G
QMcharge = -0.40999
QMmult = 2
planewavecutoff = 40
qmmmcoul_cutoff = 40
MMlayer_radii = 10 10
MMlayer_updfqs = 1 1
qmbox_cpmd = 29.555 18.91 27.445--------------------------------
School of Nuclear Sci and Tec,
Beijing Normal University
Room.110,Teaching-Research Complex,
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E-mail: mruli at sina.com
mruli at mail.bnu.edu.cn
Tel: +86-138-828-55737
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