[gmx-users] how to write in a script?

[Albert]

Hi Joao:

thanks a lot for kind reply.

I don't get the point how to use it properly. I am trying to insert

#ifdef POSRES_UNK


betwee the following two lines:


; position restraints for System of
[ position_restraints ]



It should be looks like the following after script:


; position restraints for System of
#ifdef POSRES_UNK
[ position_restraints ]


can you elaberate more how to use it? I tried to run it with command:

cat tmp.itp > ligand.itp << EOF
? #ifdef POSRES_UNK
? EOF

it seems doesn't work...

THX

Albert



On 08/07/2014 02:37 PM, João Henriques wrote:
> Something like this. Edit it according to your needs.
>
> """
> cat > file << EOF
> #ifdef POSRES_UNK
> EOF​
> """