Re: [gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF

2012-04-27 Thread Mark Abraham
On 27/04/2012 5:21 AM, Ricardo O. S. Soares wrote: Dear users, In GROMACS, does CHARMM36 ff, calculate eventual 1-4 interactions that are absent from the [pairtypes] section of the ffnonbonded.itp file? I ask this because I'm converting cholesterol parameters from CHARMM36c to gmx format, and

Re: [gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF

2012-04-27 Thread Ricardo O. S. Soares
to calculate absent 1-4 interactions in CHARMM36c FF On 27/04/2012 5:21 AM, Ricardo O. S. Soares wrote: Dear users, In GROMACS, does CHARMM36 ff, calculate eventual 1-4 interactions that are absent from the [pairtypes] section of the ffnonbonded.itp file? I ask this because I'm converting

Re: [gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF

2012-04-27 Thread Peter C. Lai
it. Thanks for your reply, Ricardo. _ De: Mark Abraham mark.abra...@anu.edu.au Para: Discussion list for GROMACS users gmx-users@gromacs.org Enviadas: Sexta-feira, 27 de Abril de 2012 10:43 Assunto: Re: [gmx-users] gen_pairs to calculate absent 1

Re: [gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF

2012-04-27 Thread Ricardo O. S. Soares
for GROMACS users gmx-users@gromacs.org; gmx gromacs gmx-users@gromacs.org Enviadas: Sexta-feira, 27 de Abril de 2012 18:39 Assunto: Re: [gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF btw you only need explicit 1-4 for charmm when the 1,4 from the original charmm prm

[gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF

2012-04-26 Thread Ricardo O. S. Soares
Dear users, In GROMACS, does CHARMM36 ff, calculate eventual 1-4 interactions that are absent from the [pairtypes] section of the ffnonbonded.itp file? I ask this because I'm converting cholesterol parameters from CHARMM36c to gmx format, and several 1-4 values are absent in the last two