Hello, I have ran a energy minimization, followed by nvt, followed by md run. My md run mdp (ie., md.mdp) has dt = 0.002, nsteps = 30000000 ; [0.002 * 30000000 = 60000 ps (60 ns)] nstxout = 5000 ; save coordinates every 10.0 ps nstvout = 5000 ; save velocities every 10.0 ps nstenergy = 5000 ; save energies every 10.0 ps nstlog= 5000 ; update log file every 10.0 ps nstxout-compressed = 5000 ; save compressed coordinates every 10.0 ps ; nstxout-compressed replaces nstxtcout This simulation i have ran for 60 ns.
Now i need extend the simulation for another 20ns, but with the change in md.mdp file as:- dt = 0.001, and nsteps = xxxx nstxout= 1000 ; save coordinates every 1.0 ps nstvout= 1000 ; save velocities every 1.0 ps nstenergy = 1000 ; save energies every 1.0 ps nstlog = 1000 ; update log file every 1.0 ps nstxout-compressed =1000; save compressed coordinates every 1.0 ps ie., i want the dt time step of 0.001 and the outputs (nstxout,nstvout,etc.,) which can save the coordinates for every 1.0ps, for the 20ns run. I want to run the simulation for extra another 20ns by changing the md.mdp for 0.001 dt and saving the coordinates for every 1.0 ps. And thn i will have a complete run of total 80ns [(60ns of the 1st mdrun of dt=0.002*30000000) + (next 2nd mdrun of dt=0.001*xxxx)]. So wht are the changes tht i need to do in the mdp file.. if i change dt to 0.001and wht should be the nsteps(xxxx) value..and changing the output steps tht i want to save, such tht i get a run for 20ns , and which will give me a total of 80ns.. Thank you -- With Best Regards, DILIP.H.N Ph.D Student <https://mailtrack.io/> Sent with Mailtrack <https://mailtrack.io/install?source=signature&lang=en&referral=cy16f01.di...@nitk.edu.in&idSignature=22> -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.