[gmx-users] rephrase my question about torsional restraints
urichter at jerini.de
Tue Aug 30 10:00:04 CEST 2005
That's exactly right. I have a very dirty script which merges 2 top files.
I guess I'd do it differently now but the script still works fine.
Anyone who wants it email me off list. I'd hesitate to add it to the
'Contributions' since it doesn't follow any nice progamming rules.
Anton Feenstra wrote:
> David Mobley wrote:
>> Is there another way to merge two topology files into one? Currently
>> I'm assuming I'll have to manually (or with a script) put the ligand
>> information into the protein topology file, but if there's a better
>> way, I'm open to suggestions.
> You'll need a script (or, as David noted, an rtp entry for your small
> molecule). I've posted a script on the contributions page somewhere,
> named 'renumtop' (or similar). Using that as a framework, it should be
> trivial to make a 'mergetop', although I must guess that someone would
> already have something like that lying around...
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