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一个有用的分子动力学小辅助程序

In general, contents of the PORT3 library are available by license.
However, the following utility routines are publicly available:
a0xtrp d0xtrp dalloc dxtrap e9rint enter entsrc eprint erroff i0tk00
i0tk01 i8save i8tsel ialloc istkgt istkin istkmd istkqu istkrl istkst
leave movebc movebd movebi movebl movebr movefc movefd movefi movefl
movefr mtstak n5err nerror nirall retsrc s88fmt setc setd seterr
seti setl setr srecap stinit xtrap

Also available are the up-to-date versions of NL2SOL (TOMS algorithm
573): n2f and n2g correspond to NL2SNO and NL2SOL;
n2p is a variant of NL2SOL that allows the residual vector
and Jacobian matrix to be passed in pieces, rather than all at once;
n2[fgp]b are versions of NL2SOL that handle simple bounds;
ns[fg] are versions for separable nonlinear least-squares, and
ns[fg]b are versions for separable nonlinear least-squares with
simple bounds.  dn[s2][fgp][b ] are the double-precision versions.

Similarly available are current versions of SMSNO, SUMSL, HUMSL (TOMS
algorithm 611) for general unconstrained minimization:
mnf uses function values only;
mng uses function and gradient values;
mnh uses function, gradient, and Hessian values;
mn[fgh]b are versions that handle simple bounds;
dmn[fgh][b ] are double-precision versions.

Postscript for "Usage Summary for Selected Optimization Routines",
which is relevant to [ d]n[2f][fg][b ] and [ d]mn[fgh][b ], is
available; ask netlib to
     send 153 from research/cstr

There is a subdirectory "ex" of a few examples.
For more information, try a request of the form
    send index for port/ex
There is also a subdirectory "chk" of implementation checkout programs.

The PORT Mathematical Subroutine Library
Phyllis A. Fox, Editor
1984, AT&T Bell Telephone Laboratories, Inc.

To see about getting the whole PORT library, contact
   AT&T Technology Licensing
   10 Independence Blvd.
   Warren, NJ 07060
[phone]  Larry Isley
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