AMBER Archive (2002)

Subject: belly and EWALD in amber7

From: Zhang Jian (jzhang_001_at_yahoo.com.cn)
Date: Sat Nov 09 2002 - 21:04:14 CST

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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