然后进入tleap
source leaprc.gaff
a = loadpdb tubename.pdb
bondbydistance a
做完这一步，显示结果“Created 301 bonds.”
然后按照教程写了leapdo文件，文件内容如下：
set a.1.1 type c2
set a.1.2 type c2
set a.1.3 type c2
set a.1.4 type c2
set a.1.5 type c2
set a.1.6 type c2
set a.1.7 type c2
set a.1.8 type c2
set a.1.9 type c2
set a.1.10 type c2
set a.1.11 type c2
set a.1.12 type c2
set a.1.13 type c2
set a.1.14 type c2
set a.1.15 type c2
……
然后在tleap中 source leapdo
结果出如下错误：
a.1.1: not a container (e.g. residue)
usage: set <container> <parameter> <object>
or: set default <parameter> <value>
a.1.2: not a container (e.g. residue)
usage: set <container> <parameter> <object>
or: set default <parameter> <value>
a.1.3: not a container (e.g. residue)
usage: set <container> <parameter> <object>
or: set default <parameter> <value>
a.1.4: not a container (e.g. residue)
usage: set <container> <parameter> <object>
or: set default <parameter> <value>
a.1.5: not a container (e.g. residue)
usage: set <container> <parameter> <object>
or: set default <parameter> <value>
a.1.6: not a container (e.g. residue)
usage: set <container> <parameter> <object>
or: set default <parameter> <value>
a.1.7: not a container (e.g. residue)
usage: set <container> <parameter> <object>
or: set default <parameter> <value>