Re: [gmx-users] Charmm27 parameterization problems in GMX 4.5.1

2010-10-11 Thread Christian Seifert
Thx Roland, with the help of -pp and -debug we found out, that we included the new parameters in the wrong way. First bonded, and then nonbonded. It should be the other way around. Greets, Christian On Fri, 2010-10-08 at 11:09 -0400, Roland Schulz wrote: > Hi, > > > one possible reason could b

Re: [gmx-users] Charmm27 parameterization problems in GMX 4.5.1

2010-10-08 Thread Roland Schulz
Hi, one possible reason could be that the files are not included correctly. Check the -pp output. Otherwise it is difficult to tell without the files. Roland On Fri, Oct 8, 2010 at 5:48 AM, Christian Seifert < cseif...@bph.ruhr-uni-bochum.de> wrote: > Hi GMXers, > > this is a Mail from one of m

[gmx-users] Charmm27 parameterization problems in GMX 4.5.1

2010-10-08 Thread Christian Seifert
Hi GMXers, this is a Mail from one of my colleagues (who is not yet member of this ) Hi GMXers, a colleague of mine (who is not yet member of our enlightened list, but maybe I can convince him, if we find a solution.. ^^) has a problem after he had copied functioning CHARMM parameters to GMX. I