[gmx-users] Xavier Periole,I am trying as you told

[nanyu101]

Dear Dr.Xavier Periole,
  I have done as you told,but my system just told me that again.

Back Off! I just backed up ener.edr to ./#ener.edr.1#
Steepest Descents:
   Tolerance         =  2.00000e+02
   Number of steps   =        20000

Back Off! I just backed up traj.trr to ./#traj.trr.1#

writing lowest energy coordinates.

Back Off! I just backed up popcem.gro to ./#popcem.gro.1#

Steepest Descents converged to 200 in 2694 steps
  Potential Energy  = -1.96510e+05
Maximum force:  1.26499e+02



I will show you my em.mdp file below.
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
 

Now,i will try it again with smaller time steps.

Best wishes,
Xianhui Wu
______________________________________

===================================================================
ÊÖ»úÓïÒôÁÄÌì¹úÄÚ³¤Í¾5·ÖÖÓ/1Ôª¡¢Ë§¸çÃÀÅ®ö¦ÕÕ¾¡ÔÚ°®Çé¿ìµÝ (http://love.sina.com.cn)
ÊÖ»ú¶ÌÐÅ·¢ËÍmµ½888810£¬Ãâ·Ñ»ñµÃÐÂÀË15MÈÎÄãÓÊÓÊÏ䣡 (http://vip.sina.com/love_send/lover.html)
çÍ·×ÏÂÔؾãÀÖ²¿ ÿÔÂ5ԪͼƬÁåÉùËæÐÄ»» (http://sms.sina.com.cn/act/member.html)