博文
- An artistic work in presentation
- 热度 2
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Figure Legend: An agonist molecule binds in family A GPCR
- useful hot key for Qtiplot
- http://soft.proindependent.com The Graph Menu This menu is only active (visible) when a graph window is selected. Graph - Add/Remove Curves... ( Alt-C ) Opens the Add/Remove Curves... dialog , allowing easy addition or removal of curves from the active pl ...
- compile gromacs GPU version from source code
- 热度 1
- 1. download source code: git clone git://git.gromacs.org/gromacs.git 2. install openMM and CUDA library into /soft/gromacs-gpu/openmm (download from https://simtk.org/project/xml/downloads.xml?group_id=506 ) /soft/gromacs-gpu/cuda configuring .cshrc as following etenv OPENMM_ROOT_DIR /soft/o ...
- compile Desmond from source code
- As a highly optimized parallel MD tool, compiled Desmond is around 20-30% faster than the pre-compiled version which is distrubuted in Schrodinger software. here are some steps for how to compile Desmond from source code. 1. download source code from http://www.deshawresearch.com/resources_desmond. ...
- constrain optimization in Gaussion
- It would be necessary to restrain bond length or dihedral angle when optimizing geometry of ligand to avoid intra-molecular hydrogen bonds and transition state type structures. here is some description of restrain in Gaussian. from http://www.gaussian.com/g_tech/g_ur/k_opt.htm Opt DESCRIPT ...
- Progress of present GPCR structure
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from stevens.scripps.edu
