[gmx-users] Solvating Podophyllotoxin in ethanol

2012-12-11 Thread Hovakim Grabski
Dear Gromacs users, I've been trying to solvate  Podophyllotoxin in ethanol. I used chimera and acpype to create PPT and I got the .itp and .pdb files. For ethanol I used http://virtualchemistry.org/molecules/64-17-5/index.php .top and GAFF liquid structure .pdb file. Since some atomtypes match

Re: [gmx-users] Solvating Podophyllotoxin in ethanol

2012-12-11 Thread Justin Lemkul
On 12/11/12 4:30 PM, Hovakim Grabski wrote: Dear Gromacs users, I've been trying to solvate Podophyllotoxin in ethanol. I used chimera and acpype to create PPT and I got the .itp and .pdb files. For ethanol I used http://virtualchemistry.org/molecules/64-17-5/index.php .top and GAFF liquid