Dear AMBER users,
I am simulating a protein of interest with the explicit solvation
(containing about 1200 Aminoacid residues and 53000 water molecules)
using the AMBER 10 version.
I made the top and crd file with no problem, but when I started the
minimization I got an error message like as follows:
* * NB pairs 91990767 exceeds capacity ( 2062076) 0 *
*SIZE OF NONBOND LIST = 21013056 *
*SANDER BOMB in subroutine nonbond_list *
*Non bond list overflow! *
*check MAXPR in locmem.f *
My input file looks like:
# minimization with restarints
&cntrl
maxcyc=20000, imin=1, ntr=1, restraint_wt=100,
restraintmask=':1-489.CA,C,O,N',
ncyc=10000, cut=12.0,ntpr=1000, drms=0.001
/
eof
I have checked the archive to get some idea, but still I am struggling in
fixing the problem.
Can anybody please point out where I am going wrong and how to fix it ?
Your valuable suggestions will be highly appreciated.
Thanks
--
Siddharth Rastogi
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Received on Mon Jul 06 2009 - 11:02:21 PDT
