Dear all, at present, when I'm doing a simulation (with Gromacs 3.3.3), I'm keeping both .trr and .xtc files, the first one in case of a continuation of the simulation, and the second one for analysis. As I saw in the manual and in the gmx-users list, the .trr file is essential for an EXACT restart of the trajectory since the program tpbconv reads coordinates and velocities in full precision, and the file .xtc does not contains velocities, and coordinates are in reduced precision. But file .trr is also a HUGE file when trajectories are very long. So I'm asking: how many steps are needed to correctly restart a simulation? For example, let's say I have to do 100 ns simulation. I'm obtaining my huge 1st.trr file. Then, I continue the simulation for 1 ns, and I will obtain the 2nd.trr file (smaller than 1st.trr, I suppose). Then, if I want to continue for other 100 ns simulation, can I use the 2nd.trr file with tpbconv to produce the new .tpr file, and will the final result be the same as if I use the 1st.trr file with tpbconv and continue the simulation for other 101 ns? If the answer if yes, I could store only the 2nd.trr file and delete the 1st.trr file, with a lot of space savings. Am I correct? Thank you and regards Anna ______________________________________________ Anna Marabotti, Ph.D. Laboratory of Bioinformatics and Computational Biology Institute of Food Science, CNR Via Roma 64 83100 Avellino (Italy) Phone: +39 0825 299651 Fax: +39 0825 781585 Skype: annam1972 E-mail: [email protected] Web page: http://bioinformatica.isa.cnr.it/anna/anna.htm ____________________________________________________ "If you think you are too small to make a difference, try sleeping with a mosquito"
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