[gmx-users] TIP5P and cg minimization

rob yang nextgame at hotmail.com
Thu Mar 6 06:11:07 CET 2008

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.
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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