Re: [ccp4bb] Shortest distance between side chains

2021-05-19 Thread Hari shankar
Dear Misha, There is a program in ccp4 called contacts that will give you this information. You can alter entry parameters to show you the relevant information. I think you can also try PISA server from EMBL-EBI.  I reckon both these programs show you all distances and you may have to manually

[ccp4bb] Omit maps in phenix and ccp4

2021-04-07 Thread Hari shankar
Dear All, I have a ligand-protein complex and I wish to calculate different kinds of omit maps (say, composite omit maps, simulated annealing maps, other unbiased fo-fc maps ). I wish to omit the ligand and 3.5 angstrom 3D space around it. I have tried phenix for this purpose but get this

[ccp4bb] Ligand building

2020-06-13 Thread Hari shankar
Hi all, I want to build a ligand that does not exist in reality (or be able to modify an existing ligand as per choice). 1. JLigand in the ccp4 suite seems to work only on java and gives me an “configuration problem” as an error message on my Windows. I am new to this and unaware of how to