24小时热门版块排行榜

返回列表

房然

铁虫 (小有名气)

应助: 0 (幼儿园)
金币: 27
散金: 330
红花: 11
帖子: 126
在线: 112.9小时
虫号: 1248965
注册: 2011-03-29
性别: GG
专业: 中医药学研究新技术和新方

[求助] 求助，一个bash脚本中的命令调用一个模块，然后再次输入命令的问题！！

我写了一个脚本，但是遇到了点问题：
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
#!/bin/bash
#$ -S /bin/bash
#$ -cwd
#echo 'date'
#$ -o /dev/null
#$ -e /dev/null
   cd /nibs02/sbfang/SPA_maker/pre_preparation/
   parmchk -i 4d8c-1.mol2 -f mol2 -o 4d8c-1-lig.frcmod
tleap
   source leaprc.gaff
   source leaprc.ff99SB
   UNK = loadmol2 4d8c-1.mol2
   loadamberparams 4d8c-1-lig.frcmod
   saveamberparm UNK 4d8c-1-lig.promtop 4d8c-1-lig.inpcrd
   DDD = loadpdb rec.pdb
   saveAmberParm DDD 4d8c-1-rec.top 4d8c-1-rec.crd
   4d8c-1-complex = combine {DDD,UNK}
   saveAmberParm 4d8c-1-complex 4d8c-1-complex.top 4d8c-1-complex.crd
quit
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
这里面 tleap 命令打开一个新的终端
-I: Adding /opt/amber12/dat/leap/prep to search path.
-I: Adding /opt/amber12/dat/leap/lib to search path.
-I: Adding /opt/amber12/dat/leap/parm to search path.
-I: Adding /opt/amber12/dat/leap/cmd to search path.

Welcome to LEaP!
(no leaprc in search path)
>

需要在新的终端中输入它下面的命令
   > source leaprc.gaff
   >  source leaprc.ff99SB
   > UNK = loadmol2 4d8c-1.mol2
   > loadamberparams 4d8c-1-lig.frcmod
   >saveamberparm UNK 4d8c-1-lig.promtop 4d8c-1-lig.inpcrd
   > DDD = loadpdb rec.pdb
   > saveAmberParm DDD 4d8c-1-rec.top 4d8c-1-rec.crd
   > 4d8c-1-complex = combine {DDD,UNK}
   > saveAmberParm 4d8c-1-complex 4d8c-1-complex.top 4d8c-1-complex.crd

如果一条一条的输入，太麻烦，可不可以说一下，怎么用以个命令让它一气呵成跑到底呢？

回复此楼