husakm

Results 16 comments of husakm

Correct identification of atom types of ionized molecules

One more comment: Can any of the suggested tools detect, the fragment is iont ? I need to make the whole procedure automatic ...

How to get molecular mechanic atom types form Open Babel ?

Can I get the --log stored in a file ? After e.g. > log.txt it still goes to screen only ...

How to get molecular mechanic atom types form Open Babel ?

I need to make this working on Windows ...

Atom type assignment depends on order of atoms

For gaff atom types identification I suggest to use AmberTools (Antechamber) instead of OpenBabel. I had seen multiple incorrect assignments by OpenBabel. The authors of gaff know better their atom...

Atom type assignment depends on order of atoms

Hi >Thanks for your comment. Last time I checked is a few years ago, but >then Amber and OpenBabel both produced 5-10% errors, mainly for >resonant groups. No time to...

Differences in Madelung Constant generated by Ewald sumation

Thank you for the explanation. What you write corresponds with following: 1) Calculated Madelung constants by your code corresponds to the tables for NaCl and CsCl (the position equivalence) 2)...