Re: [gmx-users] Obtaining PMF for change in domain position

2015-01-04 Thread Abhi Acharya
Hello Gmx Users, As suggested previously in this thread, I tried to use enforced rotations on my system. First I calculated the amount of domain rotation and translation required to obtain conformation 2 from conformation 1 using 'measure rotation' tool in chimera. I received an output as below:

Re: [gmx-users] Obtaining PMF for change in domain position

2014-12-30 Thread Abhi Acharya
Abhishek Acharya Shasara Research Foundation On Tue, Dec 30, 2014 at 10:42 AM, Justin Lemkul jalem...@vt.edu wrote: On 12/29/14 11:34 AM, Abhi Acharya wrote: On Mon, Dec 29, 2014 at 8:59 PM, Justin Lemkul jalem...@vt.edu wrote: On 12/29/14 6:57 AM, Abhi Acharya wrote: Hello GROMACS

[gmx-users] Obtaining PMF for change in domain position

2014-12-29 Thread Abhi Acharya
Hello GROMACS Users, This is a problem I am facing for the first time. Kindly guide be to the best options. I have a protein which has two large domains connected by a flexible linker peptide (~10 aa). The two domains seem to interact with each other and have been crystallized in three different

Re: [gmx-users] Obtaining PMF for change in domain position

2014-12-29 Thread Justin Lemkul
On 12/29/14 6:57 AM, Abhi Acharya wrote: Hello GROMACS Users, This is a problem I am facing for the first time. Kindly guide be to the best options. I have a protein which has two large domains connected by a flexible linker peptide (~10 aa). The two domains seem to interact with each other

Re: [gmx-users] Obtaining PMF for change in domain position

2014-12-29 Thread Abhi Acharya
On Mon, Dec 29, 2014 at 8:59 PM, Justin Lemkul jalem...@vt.edu wrote: On 12/29/14 6:57 AM, Abhi Acharya wrote: Hello GROMACS Users, This is a problem I am facing for the first time. Kindly guide be to the best options. I have a protein which has two large domains connected by a flexible

Re: [gmx-users] Obtaining PMF for change in domain position

2014-12-29 Thread Justin Lemkul
On 12/29/14 11:34 AM, Abhi Acharya wrote: On Mon, Dec 29, 2014 at 8:59 PM, Justin Lemkul jalem...@vt.edu wrote: On 12/29/14 6:57 AM, Abhi Acharya wrote: Hello GROMACS Users, This is a problem I am facing for the first time. Kindly guide be to the best options. I have a protein which