Lalehan Özalp

3 Questions 8 Answers 0 Followers

Questions related from Lalehan Özalp

Can I run MM/PBSA on multiple cores?

Hello everyone, I'm running MMPBSA by using the g_mmpbsa tool for GROMACS. However, it runs extremely slow even though it's claimed that by default it uses all the processors:...

21 January 2020 1,023 1 View

GROMACS - why cannot load the xtc file (without PBC) to VMD?

Dear all, I have a question regarding loading .xtc file (with no periodic boundary conditions) to VMD which I generated before. To this end, I had used the command: trjconv -f md_0_10.xtc -s...

13 January 2020 7,395 5 View

How to work with an enzyme with multiple active sites in silico?

I have an enzyme (human HMGCoA reductase) which has four active sites. The experiments had been carried out before from which IC50 values of several molecules were calculated. Now I'm about to...

25 November 2018 7,132 11 View