Open yel21 opened 10 months ago
Miguel-XL
commented
2 months ago Hello!
I have been following the tutorial for the topology of the GO sheet, but I have encountered some problems at the end when I try to generate the topology. FATAL: Atom .R<GGG 1>.A<CX 1> does not have a type, including some other atoms like CY, CZ, C4, OJ, OK, HK, OL, OE. I tried adding them manually, but the error persists. What can I do?
Iourarum
commented
2 months ago Hi,
I will be updating the tutorial in about 30 days (set as deadline). Normally this means you have not imported the lib files correctly inside xleap/tleap. You have to do sth like "loadoff /path/to/library_file.lib" and also import the frcmod file later on.
Due to having a different job now, I'll do my best to answer emails about this, but I might not answer very quickly. I'll do a tutorial update in collaboration, potentially, with SaladGPU (as a GPU resources provider).
Best, Sebastian
On Fri, Jul 26, 2024 at 9:48 PM Miguel-XL @.***> wrote:
Hello!
I have been following the tutorial for the topology of the GO sheet, but I have encountered some problems at the end when I try to generate the topology. FATAL: Atom .R<GGG 1>.A<CX 1> does not have a type, including some other atoms like CY, CZ, C4, OJ, OK, HK, OL, OE. I tried adding them manually, but the error persists. What can I do?
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Hello!
Thank you very much for the tutorial on the topology builder.
Is it possible to generate a periodic graphene oxide topology for molecular dynamics
simulation or can only a finite topology be built?
Best regards.
Victor