MULFIT 2.1.03-GCCcore-12.3.0

This program is the realisation of a method for calculating electrostatic potential-fitted charges (Ferenczy 1991, Chipot et al. 1993, Winn et al. 1997, Ferenczy et al. 1997). In addition to the fit of charges to potentials, higher rank moments and the derivatives of the potential can also be involved in the calculation.

Accessing MULFIT 2.1.03-GCCcore-12.3.0

To load the module for MULFIT 2.1.03-GCCcore-12.3.0 please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load MULFIT/2.1.03-GCCcore-12.3.0

BEAR Apps Version

2023a

Architectures

EL8-emeraldrapids — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two parts: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the MULFIT website.

Dependencies

This version of MULFIT has a direct dependency on: GCCcore/12.3.0

Required By

This version of MULFIT is a direct dependent of: mol-CSPy/v1.1.4-foss-2023a

Last modified on 27th November 2025