[gmx-users] merge .gro, .top files

[Tsjerk Wassenaar]

Actually, merge.py takes care of it already. If you use that, the sed
command shouldn't be needed.

Did you perhaps mean updating the numbers of molecules in the topology? I
don't have an easy solution for that. Unless for the case where you have
1.gro/1.top and 2.gro/2.top, with all moleculetypes in 2.top already
#included in 1.top. Then you can do:

merge.py 1.gro 2.gro > merged.gro
cp 1.top merged.top
sed -n '/^ *\[ *molecules/,${/^ *[/d;p}' 2.top >> merged.top

On a Mac you may need to install GNU sed for that.

Hope it helps,

Tsjerk

On Dec 27, 2012 1:47 AM, "Kieu Thu Nguyen" <kieuthu2212 at gmail.com> wrote:

Do you mean that i have to add the line "sed '2s/^.*$/'$(wc -l file.gro)'/'
file.gro > out.gro" into the old script merge.py ?

On Wed, Dec 26, 2012 at 6:39 PM, Tsjerk Wassenaar <tsjerkw at gmail.com>
wrote: > Hi KT, > > To upda...