This problem was posted about 2 weeks ago by someone else as well,
however, I do not see any "fix" in that e-mail thread.
Problem: After the MD run is restarted under AMBER 7.0, the total
energy (Etot) shows a drop after each restart. The energy plot looks
like a downward stair-case.
I have tried running a comparison with a single run and a sequence of
restart with total steps same as the single run. The single run shows a
fairly stable Etot while the restart drops the Etot by about 10
kcal/mol for each restart in my case.
I am using the following sander control files:
--- Single run ------
&cntrl
imin=0, irest=0, ntx=1,
ntt=0, tempi=300.0 temp0=300.0, tautp=1.0,
ntb=1, ntc=2, ntf=2,
nsnb=10,
nstlim=2000, t=0.0, dt=0.002,
ntwe=1, ntpr=1, ntwx=10,
cut=10.0, nscm=5000,
ntwprt=6021,
&end
---------------------
--- Restart ---------
&cntrl
imin=0, irest=1, ntx=5,
ntt=0,
ntb=1, ntc=2, ntf=2,
nsnb=10,
nstlim=500, dt=0.002,
ntwe=1, ntpr=1, ntwx=10,
cut=10.0, nscm=5000,
ntwprt=6021,
&end
----------------------
__________________________________________________
Do You Yahoo!?
HotJobs - Search Thousands of New Jobs
http://www.hotjobs.com
Received on Fri Aug 16 2002 - 11:18:58 PDT
