Dear Amber users,
I would like to obtain the hessian for system, how do I do it it AMBER?
As far as I have understood, I must use NAB for this, thus, I had used the
examples in the $AMBERHOME and the descriptions of this book
http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.460.7407&rep=rep1&type=pdf
********
molecule m;
int ier;
float m_xyz[dynamic], f_xyz[dynamic];
float dgrad, fret;
m = getpdb("out_frame.rst7.1389.pdb");
allocate m_xyz[3*m.natoms];
allocate f_xyz[3*m.natoms];
readparm(m, "nbox.prmtop");
mm_options("rgbmax=999., cut=999.0, ntpr=100, nsnb=999, gb=1, diel=C");
mme_init(m, NULL, "::ZZZZ", m_xyz, NULL);
// Do some conjugate gradients.
dgrad = 0.005;
setxyz_from_mol( m, NULL, m_xyz );
ier = conjgrad(m_xyz, 3*m.natoms, fret, mme, 0.1, dgrad, 5000);
// Do some Newton-Raphson.
mm_options("ntpr=1");
ier = newton(m_xyz, 3*m.natoms, fret, mme,mme2, 0.00000000001, 1, 15);
// normal modes:
ier = nmode( m_xyz, 3*m.natoms,mme2, 0,1,0.0,0.0,0);
if(mytaskid==0)
printf("nmode returns %d\n", ier );
In certain point, it is added 0 to diagonal of the hessian, so what can I do in order to save those hessians?
It is any form in AMBER to obtain partial hessians?
in the 1st run of the calculation I had obtained several imaginary frequencies, are there any changes that I could include in order to make tighter the minimisations, I mean a way to reduce the number of imaginary frequencies ?
Thanks in advance
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Received on Wed Dec 14 2016 - 03:30:02 PST
