[ccp4bb] How to save two superposed protein structures in PDB format

Hi, How can I save two superposed protein structures in PDB format? Is there any way I can do this in coot or pymol? There is only one chain in those two PDB structures. Thanks in advance, Abhik To unsubscribe from the

Re: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] Quote source inquiry

I have a related question. Why calculating/reporting standard deviation for cell constants is not now mandatory in protein crystallography. Is there any reason for that (e.g. difficult to calculate or error in calculation). Now mmcif being the official format and there is mmcif category for esd,

Re: [ccp4bb] MD program suitable to compute trajectories of a very small molecule in a protein

Dear Fred, Have you tried NAMD https://www.ks.uiuc.edu/Research/namd/ Abhik On Thu, Jan 23, 2020 at 9:43 AM Fred Vellieux wrote: > Dear all, > > I need to run MD calculations in order to follow the trajectories of a > very small molecule inside a protein. From previous calculations (not >

Re: [ccp4bb] Unknown density

Hi Rajesh, You may find this database is also useful while refining your model http://mespeus.bch.ed.ac.uk/MESPEUS_10/ and for calcium http://mespeus.bch.ed.ac.uk/MESPEUS_10/_5.jsp Abhik On Tue, Mar 6, 2018 at 10:59 PM, Patrick Loll wrote: > Calcium likes to form

[ccp4bb] Fortran runtime error, Refmac

Hello everyone, I got this error, attached below, while running a restrained refinement in Refmac-5.5.0109. I tried to run the refinement by removing the SCALE entries in pdb file but got the same error. * Information from CCP4Interface script

Re: [ccp4bb] Picking a given bond in RASMOL

Hi Try this select MET1A.CA in the terminal and then display it with wire frame or sticks. Hope it helps. Abhik On Fri 15/01/10 16:19 , Rex Palmer rex.pal...@btinternet.com sent: I want to pick a bond or series of bonds in RASMOL and display with wireframe or sticks. Any ideas please? Rex

Re: [ccp4bb] TLS parameter representation

Hi Cedric TLSVIEW does that one. You will get the software from the web site http://pymmlib.sourceforge.net/tlsview/tlsview.html. Regards Abhik