VMD-L Mailing List

From: Efthymiou, Christos (christos.dereschuk.20_at_ucl.ac.uk)
Date: Sat Jul 01 2023 - 16:04:35 CDT

Hello,

I would like to concatenate some mutant simulations with wild type simulations to run PCA analysis. However, catdcd will not allow me to concatenate all the simulations into a single DCD file due to the different numbers of atoms between the wildtype and mutant as a result of the point mutations I introduced. How can I combine these files to run an accurate PCA? I have heard that it is necessary to combine all simulations into a single file to compare the wildtype and mutant as this ensures PC1, PC2, etc. are the same between the various simulations. I appreciate any advice!

Best,
Christos