[AMBER] vlimit exceeded after 10ns MD

From: Siddharth Rastogi <siddharthrastogi08.gmail.com>
Date: Mon, 26 Jul 2010 15:37:36 -0600

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

 Production phase molecular dynamics run
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,

I am using the AMBER-9 version.

Siddharth Rastogi
AMBER mailing list
Received on Mon Jul 26 2010 - 15:00:04 PDT
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