Re: [ccp4bb] calculating solvent volume from molecular surfaces

2010-08-12 Thread Ed Pozharski
Take a look at MAMA from Uppsala Software Factory http://xray.bmc.uu.se/usf/mama_man.html It can generate the mask from the PDB file. This will, however, leave internal cavities belonging to "solvent". If you don't want that, the following MAMA script will fix it giving you the mask of the pro

Re: [ccp4bb] calculating solvent volume from molecular surfaces

2010-08-11 Thread Eleanor Dodson
Alastair Fyfe wrote: Does anyone know of software that will segment a unit cell into volume internal/external to a calculated molecular surface ? thanks! Alastair Fyfe Well, if the surface was generated from some sort of model it is easy to mask the unit cell map to set all the volume intern

[ccp4bb] calculating solvent volume from molecular surfaces

2010-08-11 Thread Alastair Fyfe
Does anyone know of software that will segment a unit cell into volume internal/external to a calculated molecular surface ? thanks! Alastair Fyfe