[gmx-users] Umbrella pulling Drug + Ion channel

[Andres Ortega Guerrero]

The structure was equilibrated by an 30 ns NPT, and the structure is well equilibrated, 

in the .log file appear this

           Step           Time         Lambda
           8000       16.00000        0.00000

   Energies (kJ/mol)
          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.          LJ-14
    1.27298e+05    4.43493e+03    4.19453e+04    1.08477e+03    1.08744e+05
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
    3.09243e+05    2.71776e+04   -2.48513e+04   -2.88816e+06    1.36779e+04
   COM Pull En.      Potential    Kinetic En.   Total Energy    Temperature
    9.63822e+00   -2.27939e+06    4.02100e+05   -1.87729e+06    3.09322e+02
 Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -2.26609e+02   -8.75620e+00    2.51898e-05

Thank you

Andrés Ortega