Re: [gmx-users] intermolecular H bond selection

2012-05-21 Thread Erik Marklund
21 maj 2012 kl. 06.54 skrev Anirban: On Mon, May 21, 2012 at 3:09 AM, mu xiaojia muxiaojia2...@gmail.com wrote: Thanks for prompt answering but I may need to clarify my question and sorry for the understanding, For example, I have dipeptides like Ala-Ala, how to ask g_hbond only

Re: [gmx-users] intermolecular H bond selection

2012-05-20 Thread mu xiaojia
Thanks for prompt answering but I may need to clarify my question and sorry for the understanding, For example, I have dipeptides like Ala-Ala, how to ask g_hbond only calculate the h bonds between Ala on different dipeptides instead of counting all the possible h bonds between

Re: [gmx-users] intermolecular H bond selection

2012-05-20 Thread Anirban
On Mon, May 21, 2012 at 3:09 AM, mu xiaojia muxiaojia2...@gmail.com wrote: Thanks for prompt answering but I may need to clarify my question and sorry for the understanding, For example, I have dipeptides like Ala-Ala, how to ask g_hbond only calculate the h bonds between Ala on different

[gmx-users] intermolecular H bond selection

2012-05-18 Thread mu xiaojia
Hi gmx-users, I have a question might be explained before but I cannot understand from the previous , how to calculation the intermolecular h-bonds between two molecules? I saw someone mentioned using a second tpr file, but how to do it specifically? Thanks very much! Ja -- gmx-users mailing

Re: [gmx-users] intermolecular H bond selection

2012-05-18 Thread Justin A. Lemkul
On 5/18/12 7:22 PM, mu xiaojia wrote: Hi gmx-users, I have a question might be explained before but I cannot understand from the previous , how to calculation the intermolecular h-bonds between two molecules? I saw someone mentioned using a second tpr file, but how to do it specifically?