AMBER Archive (2009)
Subject: [AMBER] question about ptraj
From: Jeffrey (jeffry20072008_at_yahoo.cn)
Dear AMBER users,
I obtained a trajectory of protein solvated in a water box. The simulation was generated by multiple restarts, resulting in mutiple segments of the trajectories. Now I am going to analyze the conformational changes of the protein by PTRAJ.
In order to reduce the storage space, the solvent was stripped in the merged trajectory by PTRAJ.
But how can I get the .prmtop file corresponding to the merged trajectory since other analysis was based on the merged trajectory?
I am not sure whether AMBER can do the job in such a way and request your suggestions.
---- Dalian Institute of Chemical Physics, China.