Modeling Water Movement Through Cotton With GLYCAM-LP

A thorough understanding of water movement through cotton fibers would be of great use to the cotton industry, guiding methods for fabric treatment and garment design. Previous attempts to model cellulose chains using the GLYCAM force field for carbohydrates resulted in unnatural twisting, likely due to distortion of the hydrogen-bonding networks. In order to produce a more accurate model, a series of simulations will be performed using GLYCAM-LP and its consistent water model TIP5P. Both of these employ additional zero-mass point charges to model lone pairs on oxygen atoms, which has been shown to improve hydrogen-bonding directionality.