Bill,
I heat the system step by step from 0 to 308 K for about 20 ps, after minimizition.
the below message came after 48 ns. also my system is a dimer protein with one ligand.
vlimit exceeded for step 0; vmax = 388.4665
vlimit exceeded for step 1; vmax = 399.4700
vlimit exceeded for step 2; vmax = 387.9217
vlimit exceeded for step 3; vmax = 352.8459
vlimit exceeded for step 4; vmax = 32817.3873
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 3 302 606 607
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
should I send another information?
Regards,
Homa
----- Original Message -----
From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Thursday, June 17, 2010 3:39 pm
Subject: Re: [AMBER] problem with the energetics of the system
To: amber.ambermd.org
> > Here is my input file.
> > imin = 0, irest = 1, iwrap=1 ,ntx = 5,
>
> How did you equilibrate?
>
> Bill
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 17 2010 - 18:30:03 PDT
