Re: [gmx-users] G_sas change in hydrophilic and hydrophobic surface area

2012-11-22 Thread Justin Lemkul
On 11/22/12 2:36 AM, rama david wrote: Dear user , I simulate the two protein in random coil position, when they come close they form antiparallel beta sheet structure. I want to calculate the change in hydrophilic and hydrophobic surface area over my simulation time. For usig g_sas

Re: [gmx-users] G_sas change in hydrophilic and hydrophobic surface area

2012-11-22 Thread rama david
Hi justin, Thank you for reply. As per your suggestion, The whole protein should always be the group for the surface calculation. Whatever subset of those atoms (i.e. residues of interest) can be the output group. So as per your suggestion I have to select the protein as my

Re: [gmx-users] G_sas change in hydrophilic and hydrophobic surface area

2012-11-22 Thread Justin Lemkul
On 11/22/12 1:54 PM, rama david wrote: Hi justin, Thank you for reply. As per your suggestion, The whole protein should always be the group for the surface calculation. Whatever subset of those atoms (i.e. residues of interest) can be the output group. So as per your

Re: [gmx-users] G_sas change in hydrophilic and hydrophobic surface area

2012-11-22 Thread rama david
Thank you justin With best wishes and regards, Rama David On Fri, Nov 23, 2012 at 12:45 AM, Justin Lemkul jalem...@vt.edu wrote: On 11/22/12 1:54 PM, rama david wrote: Hi justin, Thank you for reply. As per your suggestion, The whole protein should always be the