Re: [gmx-users] Topology file for simulation of inorganic compounds

2012-08-13 Thread David van der Spoel
On 2012-08-13 21:39, Justin Lemkul wrote: On 8/13/12 1:49 PM, Deepak Ojha wrote: Dear All I want to do simulation of some ions like azide ion,thiocynate ion and other inorganic compounds in liquid water. I am not sure how to generate topology file for the same.How can I go about doing the sam

Re: [gmx-users] Topology file for simulation of inorganic compounds

2012-08-13 Thread Justin Lemkul
On 8/13/12 1:49 PM, Deepak Ojha wrote: Dear All I want to do simulation of some ions like azide ion,thiocynate ion and other inorganic compounds in liquid water. I am not sure how to generate topology file for the same.How can I go about doing the same. Likely you will have to do it manuall

[gmx-users] Topology file for simulation of inorganic compounds

2012-08-13 Thread Deepak Ojha
Dear All I want to do simulation of some ions like azide ion,thiocynate ion and other inorganic compounds in liquid water. I am not sure how to generate topology file for the same.How can I go about doing the same. -- DeepaK Ojha School Of Chemistry "Selfishness is not living as one wishes to li