aminsagar

Thanks for the response. I collect data using different techniques and different experiments. Generally, in MCR-ALS, data from different techniques, i.e. matrices with same concentrations but different spectra are joined...

Thanks. It would be awesome if this could be implemented. I use non-negativity on all the matrices, for both concentrations and spectra. I actually don't use sum-to-one on all the...

@CCampJr No problem. I will try to implement a simple version of matrix augmentation first (all matrices having the same set of restraints) to see how hard it is for...

@CCampJr Sorry, I wanted to say I would try to implement a simple version with different restraints in only one dimension.

@HaasCP @CCampJr I tried to modify the code but it was beyond my abilities atleast in the time frame I could dedicate to this. I completely agree with @CCampJr on...

Hi @Tsjerk . I am experiencing the same issue with the pip installable version. Did you get a chance to look at the files? Otherwise, I can provide the files...

Thanks for this tool. I have the same question. Sometimes it's useful to make peptide from C to N terminus. What part of the program should be modified to allow...

@mikemhenry I have also been trying to use espaloma as the small molecule force field. #682 It seems it should be possible to use espaloma #229 Can you please give...

Hello Bernd. Thanks for your response. I am attaching the files for reproducing the error. I am using fda 2020. [fda-test.zip](https://github.com/HITS-MBM/gromacs-fda/files/6271305/fda-test.zip) Best,

Thanks Bernd for the help and sorry for replying late. I confirm that pdb file is generated correctly on using the pdb file. I noticed that there was an extra...