rattle限制水分子模型出错
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)
O113.648425538 15.735608318 25.383092907
OHH
1o*O-0.820
H114.304088549 15.658486139 24.673049417
OHH
1h*H 0.410
H212.970575797 15.085777943 25.119308709
OHH
1h*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 { == "-waterType"} {
if {$l
lz问题解决没？ 没有
页:
[1]