Re: [ccp4bb] coot shelxl problem

2017-11-03 Thread Abhishek Anan
Dear all, A simple work around is to add HOH in coot, copy their coordinates into the *.ins fil and refine shelxl from the command line. I have done it a few time and it seems to refine fine. Best regards, Abhishek On Thu, Nov 2, 2017 at 5:40 PM, wrote: > > I am

Re: [ccp4bb] coot shelxl problem

2017-11-02 Thread Paul Emsley
> I am using 0.8.8 that comes with ccp4 on a Mac 10.10.5. I will give it a > go with the pre-release. As far as I understand, stand-alone binaries for 10.6 - 10.10 are no longer supported for coot pre-release. I'd rather that that was not the case, but peanuts and monkeys, hey-ho. Paul.

Re: [ccp4bb] coot shelxl problem

2017-11-02 Thread George Sheldrick
Dear Abhishek, Maybe Paul had forgotten that shelxl was designed to read 80 column punched cards. To check against overrun it was checking that column 80 is a blank. I may be able to fix this in the next version of shelxl. For the moment you will have to do some hand editing, e.g. using

Re: [ccp4bb] coot shelxl problem

2017-11-02 Thread Abhishek Anan
I am using 0.8.8 that comes with ccp4 on a Mac 10.10.5. I will give it a go with the pre-release. Best Abhishek On Thu, Nov 2, 2017 at 3:47 PM, Paul Emsley wrote: > On 02/11/2017 09:34, Abhishek Anan wrote: > >> Dear all, >> >> I am trying to shelxl module from

Re: [ccp4bb] coot shelxl problem

2017-11-02 Thread Paul Emsley
On 02/11/2017 09:34, Abhishek Anan wrote: Dear all, I am trying to shelxl module from within coot after adding a few waters but get the following error. Is there a work around?  ** INPUT INSTRUCTION HH1A   2  -1.5879950... IS LONGER THAN 79 CHARACTERS ** I would appreciate any help. You

[ccp4bb] coot shelxl problem

2017-11-02 Thread Abhishek Anan
Dear all, I am trying to shelxl module from within coot after adding a few waters but get the following error. Is there a work around? ** INPUT INSTRUCTION HH1A 2 -1.5879950... IS LONGER THAN 79 CHARACTERS ** I would appreciate any help. Thanks abhishek