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Which one is the correct WW parameter?
- jrh
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1 year 2 months ago #9587
by jrh
Which one is the correct WW parameter? was created by jrh
In the supplementary material of the MARTINI3 publication (
static-content.springer.com/esm/art%3A10..._1098_MOESM1_ESM.pdf
) Table 3 reports the W-W epsilon value as 0.465 kJ/mol.
However, when I access the MARTINI 3 parameter dataset ( cgmartini.nl/images/martini_v300.zip ) from this website ( cgmartini.nl/index.php/martini-3-0 ) and inspect the W-W non-bonded parameters in the martiniv3.0.0.itp file, I see that a value of 4.65 kJ/mol is reported. Which one is correct?
Best Regards,
Jörg-Rüdiger Hill
However, when I access the MARTINI 3 parameter dataset ( cgmartini.nl/images/martini_v300.zip ) from this website ( cgmartini.nl/index.php/martini-3-0 ) and inspect the W-W non-bonded parameters in the martiniv3.0.0.itp file, I see that a value of 4.65 kJ/mol is reported. Which one is correct?
Best Regards,
Jörg-Rüdiger Hill
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- vainikka
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1 year 2 months ago #9588
by vainikka
Replied by vainikka on topic Which one is the correct WW parameter?
Hi,
The values in the .itp file are the correct ones - seems like all the values in the SI got divided by 10 at some point.
Kudos for pointing this out (and actually reading the SI).
The values in the .itp file are the correct ones - seems like all the values in the SI got divided by 10 at some point.
Kudos for pointing this out (and actually reading the SI).
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- paulocts
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1 year 2 months ago #9589
by paulocts
Replied by paulocts on topic Which one is the correct WW parameter?
Dear Jörg-Rüdiger Hill
Unfortunetly this is an error is in the table 3 of the SI that we did not notice. All the epsilons of this table should be multiply by 10. The rest of the tables seems fine.
The correct value is 4.65 kJ/mol as it is in martiniv3.0.0.itp.
Thanks for noticing the issue.
Best,
Paulo
Unfortunetly this is an error is in the table 3 of the SI that we did not notice. All the epsilons of this table should be multiply by 10. The rest of the tables seems fine.
The correct value is 4.65 kJ/mol as it is in martiniv3.0.0.itp.
Thanks for noticing the issue.
Best,
Paulo
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