Sir,
Thank you for helping me in installing Vreco_CPMD-master, it is working nicely with given examples; However, I am trying to Reconstruct Metadynamics Free Energy Surface for Cl- CH3-Cl reaction as mentioned, but it produced blank V.dynamic.out and V.final.out. I have attached the input and output files for information, but I do not know the reason why its happening. I am confused about using grid in verco.inp and collective variables for cpmd, but in its TRAJEC.xyz file, atoms are moving according to what I supposed. Kindly let me know where I have made the mistakes. If you have some useful literature kindly share. Thank you very much.
Sir, Thank you for helping me in installing Vreco_CPMD-master, it is working nicely with given examples; However, I am trying to Reconstruct Metadynamics Free Energy Surface for Cl- CH3-Cl reaction as mentioned, but it produced blank V.dynamic.out and V.final.out. I have attached the input and output files for information, but I do not know the reason why its happening. I am confused about using grid in verco.inp and collective variables for cpmd, but in its TRAJEC.xyz file, atoms are moving according to what I supposed. Kindly let me know where I have made the mistakes. If you have some useful literature kindly share. Thank you very much.
Input and results.zip