1. General topics
  3. Other
  5. PBC correction of the simulation

normal PBC correction of the simulation

  • scinikhil
  • scinikhil's Avatar Topic Author
  • Offline
  • Fresh Boarder
More
5 years 8 months ago #7777 by scinikhil
PBC correction of the simulation was created by scinikhil
Dear all,

I am facing difficulties in solving the PBC effect in CGMD, i have given the shorter trajectory (200 frames and starting configuration). Kindly help me to fix the problem

drive.google.com/file/d/1OdqLZgsPewb6zrm...yX7/view?usp=sharing

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

More
5 years 8 months ago #7778 by bart
Replied by bart on topic PBC correction of the simulation
I will need more information to help you out. What do you mean with the PBC effect? The fact that all your molecules are broken? If this is the case, you can use:

'gmx trjconv -f md.xtc -s md.tpr -pbc whole -o whole.xtc'

Please let us know if this helped your problem.

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

  1. General topics
  3. Other
  5. PBC correction of the simulation
Time to create page: 0.079 seconds