Dear AMBER users,
I am doing an MD simulation study of my protein+water system.
I minimized the whole system (all heavy atoms + backbone atoms + CA atoms
restrained) first and then proceeded for the trajectory production.
However, after 10 ns of trajectory production, I couldn't move further. The
mdout file shows that "vlilmit exceeded for step 0; vmax = 1132.4370"
I checked the mailing list and found the information regarding the vlimit
problem during the Minimization steps, but here I am getting in the
production phase.
Can you please suggest me looking to my input file, that where I am going
wrong.
Production phase molecular dynamics run
&cntrl
imin=0, irest=1, ntx=5,
ntt=3, tempi=300.0, temp0=300.0, gamma_ln=5.0, nrespa=1,
ntp=1, taup=2.0,
ntb=2, ntc=2, ntf=2,
nstlim=1000000, cut=8.0,
ntwe=1000, ntwx=1000, ntpr=500,
/
eof
I am using the AMBER-9 version.
Thanks
--
Siddharth Rastogi
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Received on Mon Jul 26 2010 - 15:00:04 PDT
