fullrmc

Hi Mikkel, I'm sorry for not getting back to you sooner. I have been less active in this group,

Hi Alec, fullrmc naturally takes a,b and c vectors [[54.0, 0.0, 0.0], [0.0, 54.0 ,0.0], [0.0 ,0.0,

It happened few times on that day but it is working good now. I assume it might have been just a

Hey Arnold, i can think of two things that might have happened. definitions are case sensitive, so

i assume you read the error clearly and did edit the run.py and saved the engine before calling the

Hi Bachir, I hope you are doing well during this pandemic. I do research in modelling of amorphous

Hello Bachir, My plot.py is almost same. (dirname part is just two sentences below. But it was not

Yes, I've noticed that as well. I was hoping that was a product of the solvent background, but I

Hey Peter, to put an end to this thread. Attached is a script to convert xyz to pdb use it at your

I see -- thanks Bachir! On Tuesday, July 7, 2020 at 3:59:12 PM UTC-5 Bachir Aoun wrote: Hey Emily,

whoops, please disregard my least message, I figured out the typo in the second line. thanks, Emily

Hi Robert, There is no storing for distances there might be a time benefit doing that but the array

Hi Emily, The error you are having is coming as a bug fixed in newer fullrmc versions that i haven

If you read here you will see that fullrmc groups atoms into molecules by parsing pdb file residue

Leon, there is always the possibility of a bug in fullrmc but this one doesn't seem like it. I

We all gotta share the knowledge! Cheers, Rob

Just had a chance to look at the code. If you set the limits in the initialization the way you did it

Oh yeah, will fix this example snippet ! thanks

Hi Everyone, We decided that, based on how fullRMC calculated the residual, the best route would be

Hi Bachir, Thanks, this was helpful! The issue is that "ENGINE.set_groups_as_atoms()" adds

No worries, I can work with it as is, no need to create extra work for us. Thanks for your

I've made the changes and fullRMC seems to run without issue. I'll need more time to see if

Hi, Bachir, Thanks for your suggestion and comments. 1. I did test it and received error messages.

Leon, There is no correlation between the shape function and the window function. It's reasonable

Hi Domenica, There is no silly questions, don't worry about that. I recommend you visualizing

Hi Bachir, Version 4.1.0 appears to have resolved these issues. Thank you for your continuing support

Dear All, A new version of fullrmc is now available. This version has a lot of added improvements. I

Leon, I you zoom in you will see that your model curve is always above the experimental data

Hi Bachir, Thanks for a really thorough answer! Kind regards Andy

Thank you so much for your instruction. It is very helpful.