大家好,我想在discover中使用rattle关键字限制水分子的几何结构,我按照教程,修改了car中的水为OHH类型(WTR也试过):
!BIOSYM archive 3
PBC=ON
Materials Studio Generated CAR File
!DATE Sun May 20 20:48:59 2012
PBC 69.2105 59.9393137.5986 90.0000 90.0000 90.0000 (P1)
O1 13.648425538 15.735608318 25.383092907
OHH
1 o* O-0.820
H1 14.304088549 15.658486139 24.673049417
OHH
1 h* H 0.410
H2 12.970575797 15.085777943 25.119308709
OHH
1 h* H 0.410
并把这个car文件导出问xsd文件,然后再对xsd文件保存一个做动力学的inp文件,如下添加了一句水分子限制命令,
# End Forcefield Section
#
# Dynamics Section:
rattle water -waterType SPC -tolerance 1e-4 \
dynamics \
time = 20000.00 \
timestep = 1.00 \
initial_temperature = 298.00 \
ensemble = NVT \
temperature_control_method = andersen \
collision_ratio = 1.00 \
temperature = 298.00 \
deviation = 5000.00 \
execute frequency = 5000.00 \
command = {print history}
我加在这里的,但是提示我出错:
Error: rattle water: too many arguments provided: no water subsets may be specified
invoked from within
"if $l {
error "rattle water: too many arguments provided: no water subsets may be specified"
}"
invoked from within
"if {$type == "water"} {
#Check/set up water ff type
global env
if {[lindex $args 0] == "-waterType"} {
if {$l
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