New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Issues with equilibration phase (Protein-RNA-complex) #1048
Comments
Hi, can you show me the ACEMD input file in the equilibration folder? |
Thanks for your reply. input file barostat on |
This looks ok, it should be applying restraints on the RNA and protein so they cannot move in the first step. Are you sure it's not just a wrapping issue? Can you send a screenshot of the first simulation step where you saw them disassociated? |
HI, |
can you show the waters as well? Then we will know if it's a wrapping issue |
Yes this looks like a visualization issue due to the wrapping. from moleculekit.molecule import Molecule
mol = Molecule("./structure.prmtop")
mol.read("output.xtc")
mol.wrap("protein or nucleic") # The geometric center of this selection will be the new wrapping center
mol.view() |
https://software.acellera.com/htmd/tutorials/WrappingTutorial.html |
Thank you. |
Dear @stefdoerr , I have a question regarding the trajectory simulation of a receptor embedded within a POPC membrane, along with water and ions, using ACEMD. During the simulation, we followed our standard procedure of wrapping the trajectory. However, we have recently observed an issue with the wrapping of the POPC head groups. I have attached an image: Here the usual code for wrapping:
Could you kindly review the code we typically use for wrapping? It seems that is not able to handling the POPC head groups, is there any difference with wrapping function from previous HTMD version? Thank you in advance for your assistance. I look forward to your guidance on resolving this issue. Regards, |
Without having the files to check I can only assume that the PSF is wrong. Either different atom order from your dcd or wrong bonds specified. |
Hello,
I am running MD simulation on Protein-DNA-RNA complex. However, The DNA and RNA are dissociated in first step of the Equilibration phase. Could you please advise on this matter ?.
Attached jupyter notebook and pdb as google drive
https://drive.google.com/file/d/18_0bsrF1YEvO1XITmELEsTMFIsn92icK/view?usp=sharing
Regards
Vas
The text was updated successfully, but these errors were encountered: