Comments (3)
tbereau
commented on July 21, 2024
Hard to tell without information about the molecule and its CG representation, but I guess it's due to intramolecular interactions. Check if you have lots of rings, creating lots of constraints. In that case you may want to replace some of them with virtual sites. Otherwise look out for too many dihedrals in the molecule (maybe some redundancies?).
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cherpradyumnsharma
commented on July 21, 2024
Hi
I am attaching the sdf files of molecules and also the itp and gro files I
got using your script.
…On Tue, Oct 30, 2018 at 3:31 PM Tristan Bereau ***@***.***> wrote:
Hard to tell without information about the molecule and its CG
representation, but I guess it's due to intramolecular interactions. Check
if you have lots of rings, creating lots of constraints. In that case you
may want to replace some of them with virtual sites. Otherwise look out for
too many dihedrals in the molecule (maybe some redundancies?).
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tbereau
commented on July 21, 2024
See my last message, hopefully this gives you some clues to fix the force field.
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Related Issues (20)
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