subarna thakur wrote:
Hi all,
I want to add constraints for bond length of a ligand.Where do I place
the constraints statement in the .rtp file or in the .top file?
Are you looking to constrain only one single bond length? If so, just add a
[constraints] section to your topology. The .rtp file won't do you any good,
unless you're looking to build a complete .rtp entry and re-process with
pdb2gmx, but I don't know if [constraints] is a valid entry in an .rtp file.
If you're looking to constrain all bond lengths, leave the topology alone and
add constraints = all-bonds in your .mdp file.
-Justin
Subarna Thakur
--
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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