writing NUMLP section into psf file #14
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Thanks -- I'll try to put together a test case for this. |
| "F", | ||
| atom.frame.local_position[0], | ||
| atom.frame.local_position[1], | ||
| atom.frame.local_position[2], |
There was a problem hiding this comment.
The local_position for this frame isn't quite right. It's transformed relative to what is in the PSF file so this doesn't work.
I had to change things a bit to get this functionality to work. I also added support for writing Drude anisotropy records correctly. It's reordered relative to what CHARMM puts in the PSF, but I've checked programmatically and it looks to all be correct. I've added test cases for it as well.
| "F", | ||
| atom.frame.local_position[0], | ||
| atom.frame.local_position[1], | ||
| atom.frame.local_position[2], |
There was a problem hiding this comment.
The local_position for this frame isn't quite right. It's transformed relative to what is in the PSF file so this doesn't work.
I had to change things a bit to get this functionality to work. I also added support for writing Drude anisotropy records correctly. It's reordered relative to what CHARMM puts in the PSF, but I've checked programmatically and it looks to all be correct. I've added test cases for it as well.
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This is now implemented with test cases. |
Thanks for the support of LPs in ParmEd - that's really helpful!
As mentioned by @wiederm in ParmEd#1157 there is still a problem when writing a psf file containing CHARMM LP (the lone pair section is always empty).
I needed this functionality so i tried to fix this. Although I am not a seasoned python coder I think I found the problem and I came up with an idea for a fix. If you are interested have a look at the code maybe it can help you!