[gmx-users] table problems

Hi evergy one, I am trying to study a single type particle system using tabulated function, so I set its type as 'C', but when mdrun step, it stoped, the feedback messages as follows: *** Reading file phenyl_em.tpr, VERSION 4.0.4 (single precision) Loaded with Money MPI process rank 0 (

[gmx-users] Re:gmx-users Digest, Vol 64, Issue 126

Thanks,Mark I have read section 6.7 of the version 4.0 ,I find that somethings different from the manual of version 3.3, in version 4.0, the f' replaces f'',that means that column is the first derivative of the potential,that is force,am I right? >zhangjianguo2

[gmx-users] table.xvg problem

Dear, I am trying to do CG simulation,so I need a table potential as manual says, but it seem that it is too complicated for me to make a 7 columns table,I have see some suggestion in the user-mails,but I am still not understanding them clearly,what I have done as follows,I have transfered

[gmx-users] table problems

HI everyone, I want to make a test using tables potential, I choose full-atoms benzene molecules for example.firstly ,I transform the 12-6 LJ potential into table potential, but when mdrun step, I got a error message as follows: *

Re: [gmx-users] Lennard-Jones 9-6 potential problems

>zhangjianguo2002 wrote: >> >> >>Firstly, thanks Berk and David van der Spoel for your replies. Maybe >> I have not explain my problems clearly, there is only one type of >> particle,namely one full-atom benzene molecule is replaced by one >> coar

RE: [gmx-users] Lennard-Jones 9-6 potential problems

ile and automatically using tables when p!=12. > >Berk > >> Date: Tue, 26 May 2009 09:45:22 +0200 >> From: sp...@xray.bmc.uu.se >> To: gmx-us...@gromacs.org >> Subject: Re: [gmx-users] Lennard-Jones 9-6 potential problems >>  >> zhangjianguo2002 wrote: &

[gmx-users] Lennard-Jones 9-6 potential problems

Hi everyone! Have anyone used the Lennard-Jones 9-6 potential for coarse-grained models? when I use it, I get a very different result from that is got from the same Lennard-Jones 9-6 potential formed a potential table,the latter's results are comparable to the experiments. when I use LJ-9-6