Re: [gmx-users] non-native contatcs

2014-01-20 Thread suhani nagpal
Hey Bipin Thanks. yes, I have calculated the native contacts as well as the fraction of native contacts using the vmd extension earlier. so, now I need to compare the two contact matrices? ( one of native and the other after 200ns) as in superimpose or just by observing? Thanks On Wed, Jan

Re: [gmx-users] non-native contatcs

2014-01-20 Thread suhani nagpal
Hey Bipin Thanks. yes, I have calculated the native contacts as well as the fraction of native contacts using the vmd extension earlier. so, now I need to compare the two contact matrices? ( one of native and the other after 200ns) as in superimpose or just by observing? Thanks On Wed, Jan

Re: [gmx-users] non-native contatcs

2014-01-20 Thread bipin singh
Once you identify the number and identity of the non-native contacts (after comparing the two matrices), then you can extract the probability of their formation from your trajectory. On Mon, Jan 20, 2014 at 8:23 PM, suhani nagpal suhani.nag...@gmail.comwrote: okay. Basically i want to make a

Re: [gmx-users] non-native contatcs

2014-01-15 Thread bipin singh
First define and calculate the native contacts (contacts which were present in native reference structure and exist for significant amount of time during simulation). Then you can identify the contacts which exist for significant amount of time but were not present in native reference structure

Re: [gmx-users] non-native contatcs

2014-01-15 Thread rajat desikan
Hi, I have never done this before. But is this a possibility? http://www.pymolwiki.org/index.php/Contact_map_visualizer On Wed, Jan 15, 2014 at 8:41 PM, bipin singh bipinel...@gmail.com wrote: Hello Dr. Justin, Yes, there is no in-built module in Gromacs to get the information about native