Re: [gmx-users] Creating topology for a small organic molecule

2009-10-25 Thread Mark Abraham
Gunnar Widtfeldt Reginsson wrote: Hi. I need to create a topology file for a small organic molecule that is to interact non- covalently with a DNA duplex. I want to use the amber99 force field. I saw on this mailing list that you can use acpypi with antichamber to create a topology for amber f

Re: [gmx-users] Creating topology for a small organic molecule

2009-10-25 Thread Justin A. Lemkul
Gunnar Widtfeldt Reginsson wrote: Hi. I need to create a topology file for a small organic molecule that is to interact non- covalently with a DNA duplex. I want to use the amber99 force field. I saw on this mailing list that you can use acpypi with antichamber to create a topology for amber

[gmx-users] Creating topology for a small organic molecule

2009-10-25 Thread Gunnar Widtfeldt Reginsson
Hi. I need to create a topology file for a small organic molecule that is to interact non- covalently with a DNA duplex. I want to use the amber99 force field. I saw on this mailing list that you can use acpypi with antichamber to create a topology for amber force fields. I got the amber10 tools an