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各位老师大家好,
######最近我使用CP2K联用plumed进行元动力学采样,想尝试用偶极矩作为CV,但是发现plumed出现如下报错(无法将电荷信息传递给plumed):
PLUMED: ERROR in input to action DIPOLE with label d : charges were not passed to plumed
PLUMED:
PLUMED: The above exception was the direct cause of the following exception:
PLUMED:
PLUMED: (core/PlumedMain.cpp:972) void PLMD::PlumedMain::justCalculate()
PLUMED: An error happened while calculating d
######以下是我的plumed.dat:
#定义原子
c: GROUP ATOMS=2
f: GROUP ATOMS=12
h: GROUP ATOMS=726-728,405-407,843-845,801-803,468-470,396-398
#定义配位数
ccf: COORDINATION GROUPA=c GROUPB=f R_0=0.18 NN=8 MM=14
d: DIPOLE GROUP=h
INCULDE FILE=HIRSHFELD.CHG
# Metadynamics on multiple dihedral angles
METAD ...
LABEL=metad
ARG=ccf,d
SIGMA=0.1,0.1
HEIGHT=0.5
PACE=20
BIASFACTOR=10
TEMP=300
GRID_MIN=0,-1
GRID_MAX=1,1
GRID_BIN=50,50
...
# 输出内容
PRINT STRIDE=5 ARG=ccf,d,metad.bias FILE=COLVAR
######以下是CP2K输入文件输出电荷的参数:
&PRINT
&HIRSHFELD
FILENAME =HIRSHFELD.CHG
SHAPE_FUNCTION DENSITY
&EACH
MD 1
&END EACH
&END HIRSHFELD
&END PRINT
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