Witnotp

Witnotp ("wit-not-pee") is a simple molecular modeling/graphics tool developed at Novartis Pharma AG. Originally written for Silicon Graphics workstations by Armin Widmer, the program is now also available on low cost systems, such as PC's and Laptops running Linux, Mac OS X, or Windows.

For want of a better name, this program is called WITNOTP (an acronym for "What is the name of this Program?"). This unwieldy acronym may be abbreviated to Wit!P, using the !-operator (logical 'not') from the C programming language, in which most of Wit!P is written.

Program Features include:

Molecular graphics: rendering of 3D molecular structures (simple line drawing, CPK, Stick and Ball), Surfaces (solvent accessible, as dots, as solid surface).
Analysis: measure distances, angles, dihedrals, short contacts, superposition, ...
Manipulation: building of molecules from fragments or 3D sketch, manual and (semi)-automatic superposition of molecules.
Energy minimization with Minimax (using the Tripos, CHARMm, or Amber force field) or PIFF (pi-SCF - Force Field).
Support for a number of molecular file formats (PDB, MDL SD, Tripos MOL and MOL2, Macromodel, MSI car/mdf, X-Plor PDB, Cambridge DB .dat).

A compiled version can be downloaded from Downloadhere (TAR, 8.4 MB) (CentOS8).

Compiling Witnotp

The following instructions are for CentoOS8.

The latest version of Witnotp from 2017 can be found Downloadhere (GZIP, 1.8 MB).

Installation and compilation instructions are also provided in the Wit!P documentation at html/installation.html.

First unpack the code:

mkdir wnpsrc
cd wnpsrc
tar -zxvf ../wnpexp-yyyymmdd.tgz

The makefiles in the Wit!P source tree use the follwing environment variables:

WNP_MK : target system (irix or linux or cygwin)
RELROOT : target directory for executables (the actual executable will be in $RELROOT/bin)
WNP_FC : compiler to use to compile Fortran code (g77, gfortran)
WNP_ARCH : target architecture (-m64 for 64 bit, -m32 for 32 bit)

For convenience, it is recommened to put the definitions of the environment variables into the file 'setup' in 'wnpsrc', and source this file before running make. The command 'make newsetup' (in 'wnpsrc') generates such a 'setup' file. If the directory RELROOT does not exist,'make newsetup' will create an empty release tree (needed in step C).

make newsetup

Edit the setup file and make sure that gfortran is the compiler.
setenv WNP_FC gfortran (this should be the default).

Before sourcing the setup script make sure you are using the c-shell.

source setup

Most likely the next step which is compiling, will fail because of missing libraries.
Here are the missing libraries I have encountered and installation instructions:

dnf install libgfortran.x86_64 gcc-gfortran.x86_64
dnf install mesa-libGL-devel.x86_64
dnf install mesa-libGLU-devel.x86_64
dnf install libXt-devel.x86_64
dnf install libXaw-devel.x86_64
dnf install readline-devel.x86_64

If compiled withRPC request, xmlrpc-c and/or libcurl tools are needed:

dnf install xmlrpc-c.x86_64 kf5-kxmlrpcclient-devel.x86_64 xmlrpc-c-client.x86_64
dnf install libcurl-devel.x86_64 libcurl.x86_64

A couple of symbolic links need to be set:

ln -s /usr/lib64/libreadline.so.7 /usr/lib64/libreadline.so.6
ln -s /usr/lib64/libxmlrpc_util.so.4 /usr/lib64/libxmlrpc_util.so.3

Finally, compile the code:

make install

... and configure the installation...

make configure

Set the following environment variables for csh:

setenv WNP_ROOT /home/Simon/wnprun
setenv PATH $PATH":/home/Simon/wnprun"

For the bash shell the variables can be set like in the following:

WNP_ROOT=/home/Simon/wnprun
PATH=$PATH:/home/Simon/wnprun/bin