Re: [gmx-users] Simulation in octanol as solvent

> Dear All > I have added octanolas solvent...but now my problem is that if i take the > itp file as available on the gromacs site (which is in ffoplsaa) there > are too many warnings related to bond types and if i get an itp generated > through prodrg then it excludes the aliphatic hydrogens, whi

Re: [gmx-users] Simulation in octanol as solvent

15 mar 2007 kl. 10.37 skrev nur avneet: Dear All I have added octanolas solvent...but now my problem is that if i take the itp file as available on the gromacs site (which is in ffoplsaa) there are too many warnings related to bond types and if i get an itp generated through prodrg then i

[gmx-users] Simulation in octanol as solvent

Dear All I have added octanolas solvent...but now my problem is that if i take the itp file as available on the gromacs site (which is in ffoplsaa) there are too many warnings related to bond types and if i get an itp generated through prodrg then it excludes the aliphatic hydrogens, while my g

Re: [gmx-users] Simulation in octanol as solvent

> Dear All.. > i want to add octanol as solvent...bt everytime i give genbox command it > says 0 solvent molecules added. > Reading solute configuration > DRG > Containing 68 atoms in 1 residues > Output configuration contains 4172 atoms in 153 residues > Volume : 58.777

[gmx-users] Simulation in octanol as solvent

Dear All.. i want to add octanol as solvent...bt everytime i give genbox command it says 0 solvent molecules added. I got the octanol equilibrated box from gromacs contributors section. it was of ffooplsa type...when i changed the atom types and topology through prodrg...the same problem persi

Re: [gmx-users] Simulation in octanol as solvent

nur avneet wrote: Dear All I want to study a peptoid sequence in octanol as solvent Please guide me how to proceed. I got the octanol eqilibrated box topology files from GROMACS site, (gromacs users contributors section)..but am not able to add my peptoid sequence to it...moreover the octanol b

[gmx-users] Simulation in octanol as solvent

Dear All I want to study a peptoid sequence in octanol as solvent Please guide me how to proceed. I got the octanol eqilibrated box topology files from GROMACS site, (gromacs users contributors section)..but am not able to add my peptoid sequence to it...moreover the octanol box model that i g