1. General topics
  3. Martini 3 open-beta
  5. Missing bond for Cyclohexane

normal Missing bond for Cyclohexane

  • CharlyE
  • CharlyE's Avatar Topic Author
  • Offline
  • Fresh Boarder
More
3 years 5 months ago #8771 by CharlyE
Missing bond for Cyclohexane was created by CharlyE
Dear all,

I noticed there is a bond missing for the 2 beads description of Cyclohexane in Martini 3. The file martini_v3.0_solvents.itp that is currently accessible as part of the beta is missing the bond/constraint and just displays:

;;;;;; CYCLOHEXANE

[ moleculetype ]
; molname nrexcl
CHEX 1

[atoms]
; id type resnr residu atom cgnr charge
1 SC3 1 CHEX R1 1 0
2 SC3 1 CHEX R2 2 0

Is there a chance you have this parameter around ? :)

Thank you very much !

Please Log in or Create an account to join the conversation.

More
3 years 5 months ago #8772 by riccardo
Replied by riccardo on topic Missing bond for Cyclohexane
Oh, true, thanks for spotting the typo. This is the bond that was supposed to be on the open beta model for CHEX:

[bonds]
; i j funct length force.c.
1 2 1 0.390 5000

Please Log in or Create an account to join the conversation.

  • CharlyE
  • CharlyE's Avatar Topic Author
  • Offline
  • Fresh Boarder
More
3 years 5 months ago #8773 by CharlyE
Replied by CharlyE on topic Missing bond for Cyclohexane
Thanks for your prompt answer

Please Log in or Create an account to join the conversation.

More
3 years 4 months ago #8774 by vainikka
Replied by vainikka on topic Missing bond for Cyclohexane
Thank you for bringing this to our attention.

I've updated the file, so future downloads will have the missing bonded parameter.

Please Log in or Create an account to join the conversation.

  1. General topics
  3. Martini 3 open-beta
  5. Missing bond for Cyclohexane
Time to create page: 0.093 seconds