water parameters

From: Mark Abraham (Mark.Abraham_at_anu.edu.au)
Date: Mon Aug 27 2012 - 18:29:25 CDT


Is one meant to be able to use psfgen from NAMD 2.9 to be able to
generate a .psf for a pure TIP3P water simulation? The psfgen 1.6 user
guide suggests using top_all22_prot.inp and par_all22_prot.inp, but
http://mackerell.umaryland.edu/CHARMM_ff_params.html no longer makes
these files available (and lots of NAMD links to this site are now out
of date). The contents of
are "sort of" useful, but the above files are absent and neither
toppar/toppar_water_ions.str or toppar/toppar_water_ions.prm follow the
format psfgen expects. Eventually I gave up and used some old files from
another CHARMM installation I luckily had lying around. What is the
current recommended procedure for generating a .psf for pure TIP3P, please?


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