mod_compute_metaldesolv.f90 File Reference

Modules
module	mod_compute_metaldesolv
	Used for metal desolvation computation.

Functions/Subroutines
subroutine	mod_compute_metaldesolv::compute_energy_metaldesolv_2prot (tab_protein, param_metal, array_energy)
	Compute energy of metal desolvation.
subroutine	mod_compute_metaldesolv::compute_energy_metaldesolv_sdamm (tab_protein, param_force_energy, param_metal, array_energy)
	Compute energy of metal desolvation for sdamm runs.
subroutine	mod_compute_metaldesolv::compute_energy_metaldesolv_1prot (prot, surf, param_metal, energy)
	Compute energy only for one solute. Called from sda and sdamm.
subroutine	mod_compute_metaldesolv::compute_force_metaldesolv_2prot (tab_protein, param_metal, force, torque)
	Compute force of metal desolvation.
subroutine	mod_compute_metaldesolv::compute_force_metaldesolv_sdamm (tab_protein, param_force_energy, param_metal, force, torque)
	Compute force and torque of metal desolvation for sdamm runs.
subroutine	mod_compute_metaldesolv::compute_force_metaldesolv_1prot (prot, surf, param_metal, ff2, tt2)
	Compute force only for one solute. Called from sda and sdamm.

Detailed Description

Version

{version 7.2.3 (2019)}

Copyright (c) 2009, 2010, 2015, 2016, 2019 Heidelberg Institute of Theoretical Studies (HITS, www.h-its.org) Schloss-Wolfsbrunnenweg 35 69118 Heidelberg, Germany

Please send your contact address to get information on updates and new features to "mcmsoft@h-its.org". Questions will be answered as soon as possible.

References: see also http://mcm.h-its.org/sda7/do:c/doc_sda7/references.html:

Brownian dynamics simulation of protein-protein diffusional encounter. (1998) Methods, 14, 329-341.

SDA 7: A modular and parallel implementation of the simulation of diffusional association software. Journal of computational chemistry 36.21 (2015): 1631-1645.

Authors: M.Martinez, A.Muñiz-Chicharro, R.Beccaria N.J.Bruce, J.Romanowska, D.B.Kokh, P.Mereghetti, X. Yu, M. Ozboyaci, M. Reinhardt, P. Friedrich, R.R.Gabdoulline, S.Richter and R.C.Wade

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Compute metal desolvation (ProMetCS) for 2 proteins and sdamm