[gmx-users] Problems for Equilibration with 256 DPPC obtained from 64 DPPC

[Yuhua Song]

Hi, 

With the 64DPPC.pdb bilayer download from Peter Tieleman's website, 
using command: genconf -nbox 2 2 1, I generate the 256 DPPC bilayer,
Looking from the vmd, it seems that everything is fine. But when I use
NPT way to do the equilibration,it crashed, the following info is show
during the run:, I try to change: tau_p, rlist, rcoulomb, rvdw, but
nothing can help. Could you please help me to take 
a look.  

Thank you very much.   
Your time and help are very appreciated.         Yuhua


Error information:
Warning: 1-4 interaction at distance larger than 1
These are ignored for the rest of the simulation
turn on -debug for more information
Warning: 1-4 interaction at distance larger than 1
These are ignored for the rest of the simulation
turn on -debug for more information
 
Back Off! I just backed up eq-solvent_after.trr to
./#eq-solvent_after.trr.2#
step 0
 
Back Off! I just backed up step0.pdb to ./#step0.pdb.2#
 
Back Off! I just backed up step1.pdb to ./#step1.pdb.4#
Sorry, I couldn't backup step1.pdb to ./#step1.pdb.5#
Wrote pdb files with previous and current coordinates
Wrote pdb files with previous and current coordinates
 
Step 1  Warning: pressure scaling more than 1%, mu: 1.1558 1.1558 1.1558
Step 1  Warning: pressure scaling more than 1%, mu: 1.1558 1.1558 1.1558
Back Off! I just backed up step1.pdb to ./#step1.pdb.5#
 
Back Off! I just backed up step1.pdb to ./#step1.pdb.6#
 
Back Off! I just backed up step2.pdb to ./#step2.pdb.4#