[ENH]: Add support for Delphi calculations

[marioernestovaldes]

In which tool?

gmx_MMPBSA

New Feature

Add support for Delphi calculations

Description

• Check MMPBSA tutorial at http://compbio.clemson.edu/downloads

No response

Relevance

No response

Difficulty to implement

medium

[Valdes-Tresanco-MS]

Delphi parm file example for amber md (in Delphi examples files ):

perfil=80
scale=2
prbrad=1.4
salt=0
in(siz,file="amber.siz")
in(topol,file="3ZWZ.lig.prmtop",format=prmtop)
in(traj,file="3ZWZ.lig_1-100.mdcrd",format=mdcrd)
bndcon=2
maxc=0.001
linit=1000
indi=2
exdi=80
energy(g,s,c)
out(energy,file="energy-nc.dat")
framefirst=1
framelast=100
framestride=1
maxwarn=3

Command-line:

delphicpp_release delphi_mdcrd.parm