[gmx-users] I've already changed as you told

[nanyu101]

Dear Xavier Periole,
 Thanks very much for your patience.I have already changed my input file.You can see it.
title               =  Yo
cpp                 =  /lib/cpp
define              =  -DFLEX_SPC
constraints         =  none
integrator          =  steep
emstep              =  0.02	; ps !
nsteps              =  20000	; total 10 ps.
emtol               =  200
nstcomm             =  1
nstxout             =  50
nstvout             =  1000
nstfout             =  0
nstlog              =  10
nstenergy           =  10
nstlist             =  10
ns_type             =  grid
coulombtype         =  PME
pme_order           =  4
fourierspacing      = 0.12
optimize_fft        = yes
rlist               =  1.2
rcoulomb            =  1.2
rvdw                =  1.2
; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tc-grps		    =  POPC	SOL
tau_t               =  0.1	0.1
ref_t               =  300	300
; Energy monitoring
energygrps	    =  POPC	SOL
; Pressure coupling is not on
Pcoupl              =  berendsen
tau_p               =  0.5
compressibility     =  4.5e-5
ref_p               =  1.0
; Generate velocites is on at 300 K.
gen_vel             =  no
gen_temp            =  300.0
gen_seed            =  173529


..............
 Energy minimization results is below
Steepest Descents:
   Tolerance         =  2.00000e+02
   Number of steps   =        20000

Back Off! I just backed up traj.trr to ./#traj.trr.2#

writing lowest energy coordinates.

Back Off! I just backed up popcem.gro to ./#popcem.gro.2#

Steepest Descents converged to 200 in 1109 steps
  Potential Energy  = -1.88963e+05
Maximum force:  1.69615e+02


I use the input parameters as above and then run energy minimization,now I try to run md(integrator=md),but I am not sure what will happen.

If you have some different opinions,please not hesitate to let me know. Thanks.

Best wishes,
Xianhui Wu
______________________________________

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