Hi, I'm using VOTCA 1.4.1 to develop polymer chain potential in water After develop bonded & non bonded potential through IBI, I tested long simulation with developed potential and the system was exploded after 100ns (during IBI, I tested only for 10ns, and the explosion occur at various simulation time other than 100ns)
The reason, I guess, is the dihedral potential since it has fluctuation in pot file To solve the problem by removing fluctuation, I marked 'o' to the fluctuation value for purpose of extrapolation. and then, I typed the command csg_call table extrapolate --avgpoints 5 ABAB-dihedral.dist.tgt ABAB.dist.new But, the input file (ABAB-dihedral.dist.tgt) is exactly same as output file(ABAB.dist.new). when I used various options --function exponential , --avgpoints with different value, the result was same and also I tested table extrapolate with pot file, ABAB-dihedral.pot.raw. ,but also it gave me the same result as former. It's weird that nothing change The manual said, [4.2.3] Extrapolation csg_call table extrapolate [options] table_resample.pot \ table_extrapolate.pot "all values in the potential file that should be used as a basis for extrapolation are marked with an i, while all values that need extrapolation are marked by o. The command above now extrapolates all o values from the i values in the file." What should I do to remove fluctuation from the dist or pot file? The fluctuation in potential file could cause the system to be exploded? I attached the ABAB-dihedral.dist.tgt, ABAB-dihedral.dist.extrapolate, ABAB-dihedral.pot.raw, ABAB-dihedral.pot.extrapolate -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/46563cd9-590e-4fe0-9050-13fedd4baf07%40googlegroups.com. For more options, visit https://groups.google.com/d/optout.
ABAB-dihedral.dist.extrapolate
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ABAB-dihedral.dist.tgt
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ABAB-dihedral.pot.extrapolate
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