Dear All,
Good day! Do you have suggestions about the possibility of DFT (QM) calculation for full sequence of ss-DNA (e.g. 50 mers) through DMol3 Discovery Studio? Does DMol3 capable to simulate the DFT for a long sequence of DNA ?
I tried many times and still failed. I was using CHARMm ff for minimization and GGA (RPBE) along with DN basis set for DFT calculation.
Please be advised and thanks in advance for your help.
Warm regards,
Good day! Do you have suggestions about the possibility of DFT (QM) calculation for full sequence of ss-DNA (e.g. 50 mers) through DMol3 Discovery Studio? Does DMol3 capable to simulate the DFT for a long sequence of DNA ?
I tried many times and still failed. I was using CHARMm ff for minimization and GGA (RPBE) along with DN basis set for DFT calculation.
Please be advised and thanks in advance for your help.
Warm regards,
