Roy Haolin Du

icon indicating an email [email protected]

icon company The University of Edinburgh icon location PhD student @michellab developing alchemical free energy calculations for Virtual Screening in Drug Discovery.

Results 2 issues of Roy Haolin Du

Positional restraints error in runFreeNrg: property format mismatch between setupPositionalRestraints and atomNumVectorListToProperty

8 comment

Hi Lester, hope you are well and sorry to bother you! One of our collaborators would like to use position restraints in somd-freenrg. And I just have a quick question...

bug

Support Membrane Protein pre-equilibration in Biosimspace via Gromacs

5 comment

Hi, I hope this message finds you well😄. Sorry to trouble you. We are supporting Membrane Protein in a3fe via Gromacs to do min, nvt, npt and equil. However, for...