Yip Yew Mun
Yip Yew Mun
It's not really that. I have also seen the custom forces functions. But it's more like instead of using an energy function to find the position and velocity of the...
I was thinking, if force is a derivative of energy, then I can probably try taking the difference of 2 energy values and divide it by the distance/radius/bond length, something...
Hi, Is there any chance you could provide the instructions to how was the environment set up on your end? So that perhaps I can try to reproduce on my...
Hi, I would like to ask if this has been fixed? :)
Hi, thanks for responding. I have installed TIES MD but I can't seem to import the TIES 20 API. >.
@adw62 Thanks for your reply. I had trouble understanding the documentation because I couldn't find the TIES 20 API previously. Links and documentation would greatly aid interested users in using...
I have one more question, is TIES only applicable to finding ΔΔG (RBFE) or can it be used to find ΔG (ABFE)? :)
@apbhati1 Yes, I'm interested in calculating ABFEs using TIES! :D
Having the sample files would be great! Appreciate it! 😄
Hi @ejmeitz, I tried your method and it all works well till it is trying to install openfold and gave the following error: ``` Collecting openfold@ git+https://github.com/aqlaboratory/openfold.git@103d0370ad9ce07579c20fa9c889a632f9b16618 (from -r openfold.txt...