[gmx-users] TIP5P and cg minimization
nextgame at hotmail.com
Thu Mar 6 06:11:07 CET 2008
I have solvated my protein in TIP5P box that's provided by 3.3.3. However, when I try to run an energy minimization using cg (at the grompp stage), I get:
ERROR: can not do Conjugate Gradients with constraints (218328)
I don't have any problem using the same em.mdp file on TIP4P, so I figured it has something to do with TIP5P. Steep descent works, but it bugs me that cg wouldn't work. As far as I can tell, there's no constraints in my em.mdp file and my *.top (*.itp files too). Has anybody else encounter the same problem? Thank you in advance.
cpp = /lib/cppdefine = -DFLEXIBLEconstraints = noneunconstrained_start = yesintegrator = cgdt = 0.002nsteps = 1000nstlist = 10ns_type = gridrlist = 1.0rcoulomb = 1.0rvdw = 1.0;; Energy minimizing stuff;emtol = 100.0emstep = 0.01
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