Dear AMBER users,
I use belly to do a equilibration of a protein in
water, then got a warning in my output file, it reads,
=======================
Warning, Although EWALD will work with belly (for
equilibration), it not strictly correct!
=======================
does this warning matter? how to correct it?
here is my min.in file
=======================
minimize structure
&cntrl
imin=1, ibelly=1, ntr=0, ntb=2, ntc=1, ntf=1,
ntp=1, pres0=1.0, taup=0.2,
ntx=1, ntpr=1, ntwr=1,
maxcyc=10, ncyc=20,
&end
Belly minimization, only allow water to relax
RES 37 1186
END
END
======================
Thank you in advance.
Regards,
Jian Zhang, Dr
=====
Jian Zhang, Dr
Institute for Biophysics
Nanjing University
22 Hankou Road, Nanjing 210093
P. R. China
Tel: 86-25-3594476
Fax: 86-25-3595535
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Received on Sat Nov 09 2002 - 19:04:14 PST
