[DFTB-Plus-User] Forces in DFTB+

maryam soleymani msoleymani at mail.kntu.ac.ir
Wed Jan 10 09:20:16 CET 2018


Dear DFTB+ developer, 

I use a recent version of DFTB+, from github. 
[ https://github.com/dftbplus/dftbplus | https://github.com/dftbplus/dftbplus ] 
I want to calculate Molecular dynamics with the forces that I have provided. So, I try to import my force-data in DFTB+. 
In this way, how can I read the getGradients() routine in main.F90 and add in? Is it possible to provide some changes or improvement over the input file (dftb_in.hsd)? Thanks. 

Sincerely, 
Maryam Soleimani 


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