11楼: Originally posted by tanzouqing at 2012-08-29 16:10:54
mol load psf  temp-1.psf ;mol load pdb temp-1.pdb
set allsel
$allsel moveby {0 0 10}
$allsel set segname new
$allsel writepdb temp-2.pdb ;$allsel writepsf temp-2.psf

temp-1.pdb 等2个文件
ht ...

2楼: Originally posted by jiaoyixiong at 2012-08-28 08:27:38
如果你是用NAMD做模拟，你使用下面这段脚本就行

package require psfgen
resetpsf
readpsf temp-1.psf
coordpdb temp-1.pdb
readpsf temp-2.psf
coordpdb temp-2.pdb
writepsf temp.psf
writepdb temp.pd ...

3楼: Originally posted by tanzouqing at 2012-08-28 18:50:50
必须要有相应的psf文件吗?
最初的目的:
原文件temp-1.pdb和temp-1.psf,里面仅一条链, 我想得到两个链,先moveby原有链,保存移动后的temp-2.pdb,但不知怎么得到移动后的temp-2.psf??...