Hi list,
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.
em.mdp:
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
-Rob
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