Re: [gmx-users] Proline on OPLSSaa

Mauro Puppett wrote: - Sorry but I'm not able to solve the problem. I've added the impropers for ACE and PRO but I still have warnings. Checking the lines, the warning refers to the dihedrals of the methoxy group. I'm not able to find anywhere how to fix this problem

RE: [gmx-users] Proline on OPLSSaa

ould you please help me again? Thanks > Date: Mon, 11 Feb 2008 09:16:16 +0100 > From: [EMAIL PROTECTED] > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] Proline on OPLSSaa > > Hi Mauro, > > The .top says it all: you haven't specified parameters. Just listing > t

Re: [gmx-users] Proline on OPLSSaa

Hi Mauro, The .top says it all: you haven't specified parameters. Just listing the bonds, angles and dihedrals in the .rtp file is not enough. You'll have to assign parameters to them. Check the entries (notably PRO and ACE) in the .rtp file of your choice... Cheers, Tsjerk On Feb 11, 2008 12:0

Re: [gmx-users] Proline on OPLSSaa

Mauro Puppett wrote: Hi all, I'm trying to run a simulation of a proline in water tip5p with OPLSaa ff. and it works fine till i run grompp which says: ERROR 0 [file "proline.top", line 182]: No default Ryckaert-Bell. types ERROR 0 [file "proline.top", line 191]: No default Ryckaert-Be