normal URGENT: Problem determining ASP0, GLU0, LYS0

  • daniloboskovic
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4 years 3 months ago #8389 by daniloboskovic
URGENT: Problem determining ASP0, GLU0, LYS0 was created by daniloboskovic
Unfortunately the AA definitions in my ITP file and in the AA force-field ITP file differ. EXAMPLE:
in generated ITP file:
GLU
N0
Qa
in AA force-field file:
P5
Qa

And this differs in others too. Should i ignore the first and just change Qa with P1 and remove charge?

THANKS!

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4 years 2 months ago #8396 by riccardo
Replied by riccardo on topic URGENT: Problem determining ASP0, GLU0, LYS0
I think we need a bit more context to understand the problem here. Also, it appears to be a question about an atomistic force field, isn't it? If so, it's probably a better idea to post it on the Gromacs mailing list. But don't forget to include more context.

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4 years 2 months ago #8411 by daniloboskovic
Replied by daniloboskovic on topic URGENT: Problem determining ASP0, GLU0, LYS0
Worked it out anyways thanks. So one should ignore the ITP file is the answer.

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