Re: [gmx-users] which file to use to analyze trajectory using code

Thanks Oliver ! On Tue, Jun 9, 2015 at 7:24 PM, Oliver Stueker ostue...@gmail.com wrote: ​Hello Sahithya, the xdrfile library is only one of many ways to write your own code trajectory analysis. Other options are: - Use share/gromacs/template/template.cpp ( template.c for Gromacs

Re: [gmx-users] which file to use to analyze trajectory using code

Thanks for the link Eric ! I am unable to open the following link though - ftp://ftp.gromacs.org/pub/contrib/xdrfile-1.1.4.tar.gz On Tue, Jun 9, 2015 at 9:31 AM, Eric Smoll ericsm...@gmail.com wrote: Hello Sahithya, Here is one solution:

Re: [gmx-users] which file to use to analyze trajectory using code

​Hello Sahithya, the xdrfile library is only one of many ways to write your own code trajectory analysis. Other options are: - Use share/gromacs/template/template.cpp ( template.c for Gromacs before 5.0) to write your own analysis tool in C++ (or C). - Use one of the following Python

[gmx-users] which file to use to analyze trajectory using code

Dear users, If one wanted to analyze the trajectory obtained on production run for a property of the protein that is not already defined in the gromacs programs, which file should be used for analysis ? If one were to write an external code to analyze this property, .trr, .tpr, .xtc files cannot

Re: [gmx-users] which file to use to analyze trajectory using code

Hello Sahithya, Here is one solution: http://www.gromacs.org/Developer_Zone/Programming_Guide/XTC_Library Best, Eric On Mon, Jun 8, 2015 at 9:56 PM, Sahithya S Iyer sah2...@gmail.com wrote: Dear users, If one wanted to analyze the trajectory obtained on production run for a property of the