Re: [gmx-users] How to set the inter-chain disulfind bond in martini?

2019-01-29 Thread ZHANG Cheng
Dear Peter, Thank you, I find the answer now. Sorry I was using a pdb that the SS length is too long to form the SS bond. After changing to a correct one, I got the solution. I think, if we have more than one chain, we MUST use "-merge" option, so that the interchain SS bond can shown in

Re: [gmx-users] How to set the inter-chain disulfind bond in martini?

2019-01-29 Thread P C Kroon
Hi Cheng, What’s the distance between the two interchain SG atoms? You can either tune the distance used for autodetecting cys bonds, or just specify all of them using the command line. Try `python martinize.py -h` Peter PS. The cgmartini.nl forum is also back online, which might be a better

[gmx-users] How to set the inter-chain disulfind bond in martini?

2019-01-29 Thread ZHANG Cheng
Dear Martini friends, My protein has 10 Cys with 5 disulfind bonds in light chain (LC) and heavy chain (HC): ) Interchain disulfide bond: LC214 ?C HC220 ) Intrachain disulfide of LC: LC23 ?C LC88, LC134 ?C LC194 ) Intrachain disulfide of HC: HC144 ?C HC200, HC96 ?C HC22 Using this command