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Questions related from Narendra Kumar
I can easily do it by using trjconv -b and -e option if I need to extract only one snapshot. However, if have a list of suppose 5000 snapshots, not in particular order, it gets very...
03 March 2017 4,629 9 View
Hamiltonian Replica Exchange has been implemented in Gromacs. However, a proper procedure to perform H-REMD is not available. Any help on this topic is highly appreciable. Thanks.
04 April 2015 4,268 1 View
I used the NVT ensemble and specified 1 bar of pressure. However, after 50ns of simulation it shows the pressure in the range of 100-200 bars. I am now wondering whether this is ok or whether I...
07 July 2013 3,857 14 View
I used VMD to determine the exposed residues of proteins, however, it does not say which residue is of particular amino acid is exposed or buried.
03 March 2013 6,638 3 View
I tried in Spdbv and VMD, but could not find.
01 January 2013 1,926 42 View