用amber 模拟蛋白质结构,固定活性空腔和小分子的氢键,是不是只需在升温中固定?生成dist文件时,出现下面的情况怎么解决啊?
# makeDIST_RST
Currently configured for up to 5000 atoms
ERROR Argument (-upd) not recognized.
ERROR Argument (7col.dist) not recognized.
ERROR, NOE, UAL or VOL file not specified
((7col。dist中的参数坐标已经使用ambpdb生成的pdb坐标))
请高手指点一下!!!!!!!!!!!!!!
|
|