Hi, Dear all,
I'm running a 30,000 atoms system in vacuo and get the error
messages as below:
vlimit exceeded for step 21771; vmax = 20.9636
my .in file is as below:
cell_NPT: 100ps MD
&cntrl
imin = 0, irest = 1, ntx = 7,
ntb = 0,
cut = 12, ntr=1,
ntc = 2, ntf = 2,
tempi = 300.0, temp0 = 300.0,
ntt = 3, gamma_ln = 2.0,
nstlim = 50000, dt = 0.001,
ntpr = 1000, ntwx = 1000, ntwr = 1000
/
keep restraints
100.0
RES 217 954
END
keep out
10.0
RES 955 1692
END
END
could you tell me how to fix it? It will be appreciated greatly!
And my second question is:
If I get the message as below
| RE_POSITION Moving by 0.063118 -3.392424 -0.241462
how can I align the .rst and .mdcrd files to let the center come
back to the oringinal position? Thanks a lot!!
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Aug 31 2008 - 06:08:15 PDT
