5 Questions 16 Answers 0 Followers
Questions related from Marcos Vinicius Santana
Hello, I'm running a VS using the scripts available at autodock page. However, I'm getting this error: "swig/python detected a memory leak of type 'BHtree *', no destructor found." But the...
18 February 2016 7,939 9 View
I'm trying to build some models using MODELLER but I have some doubts about model refinement: 1) Is it necessary to minimize the energy of my model? 2) Is it sufficient to analyze the...
23 January 2016 338 4 View
I've alwasy used Spartan wavefunction logp value, but comparing to other programs, I'm getting really different results. Is there a more accurate calculator for logp?
15 December 2015 8,318 10 View
I'm calculating HOMO and LUMO distribution for some molecules and getting strange results. All of them are anions at pH 7.4, so I'm using base set 6-311+G** and this is what I get for LUMO...
06 October 2015 4,307 11 View
Some people already asked this question but I still can't understand what the rmsd values of Vina (ub and lb) means. So, my doubts are: 1) Why my first binding mode always gets 0 rmsd? Is it the...
20 August 2015 3,758 10 View
