[gmx-users] Re: steroid topology

Hi Diane Thanks for writing in. I guess I should have mentioned this earlier. To obtain partial charges for my substrate topology, I do an abinitio calculation (B-3LYP/6-31G*) and get the Chelpg and MKS charge distributions using Gaussian. Then I try and fit these charges to the steroid based on (

[gmx-users] steroid topology

Hello, I have been having trouble with a topology I created for androst-5-ene-3,17-dione (GROMOS 96 force field). I have found the molecule to bend inwards withing 100 ps of equilibration, something which has not been seen by others who have used CHARMM or AMBER. I have also tried to convert the t

[gmx-users] steroid topology

Hello everyone, I have been having trouble with a topology I created for androst-5-ene-3,17-dione (GROMOS 96 force field). I have found the molecule to bend inwards withing 100 ps of equilibration, something which has not been seen by others who have used CHARMM or AMBER. I have also tried to conv