Re: [gmx-users] How to generate a new xtc file with a membrane protein complex properly oriented along a given axis?

2018-10-25 Thread ABEL Stephane
Thank you very much Dallas, it worked. Stéphane -- Haven't tried it, but seems to me you generate a .tpr file with the protein orientated correctly within the box, then use trjconv -fit Catch ya, Dr. Dallas Warren Drug

Re: [gmx-users] How to generate a new xtc file with a membrane protein complex properly oriented along a given axis?

2018-10-24 Thread Dallas Warren
Haven't tried it, but seems to me you generate a .tpr file with the protein orientated correctly within the box, then use trjconv -fit Catch ya, Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville

[gmx-users] How to generate a new xtc file with a membrane protein complex properly oriented along a given axis?

2018-10-24 Thread ABEL Stephane
Hello All, I have basic questions regarding the procedure to generate an new xtc where a membrane protein inserted a detergent micelle is properly oriented for the computation of 2D density Map. Indeed for this calculation I need to have the protein-surfactant complex properly oriented along