Re: [gmx-users] Help required for calculation of protein coverage % wrt time

2016-05-19 Thread Antara mazumdar
Dear users, Is there any script available to calculate % occupancy of residues with respect to time? This in continuation with my previous query on percentage of protein in contact with membrane?? Kind Regards, Antara -- Junior research fellow(project) Systems biology group CSIR-Institute of

Re: [gmx-users] Help required for calculation of protein coverage % wrt time

2016-05-19 Thread Tsjerk Wassenaar
Hi Antara, You can also simply calculate the ratio of buried surface area to total surface area, which you can both get with gmx sasa Cheers, Tsjerk On Thu, May 19, 2016 at 3:10 PM, Sarath Chandra < sarathchandrada...@gmail.com> wrote: > You can use g_contacts tool which will give you list of

Re: [gmx-users] Help required for calculation of protein coverage % wrt time

2016-05-19 Thread Sarath Chandra
You can use g_contacts tool which will give you list of residues which are in contact with the membrane and their frequencies. You might have to write an overhead script to convert the residues in contact to %Protein in contact http://www.sciencedirect.com/science/article/pii/S0010465513002464

[gmx-users] Help required for calculation of protein coverage % wrt time

2016-05-19 Thread Antara mazumdar
Dear gromacs users, I have a peripheral membrane protein which I have simulated using Charmm 36 in a mixed lipids bilayer. I want to calculate the percentage of protein in contact with membrane wrt time. I already have residue wise distances from membrane calculated. Can anyone suggest me how to