Re: [gmx-users] gromacs-5.1 with charmm36.ff

2015-09-11 Thread Krzysztof Kuczera
Thanks for the quick response - that fixed my problem Krzysztof On 9/10/15 5:36 PM, Justin Lemkul wrote: On 9/10/15 6:17 PM, Krzysztof Kuczera wrote: Hi I have run into a strange problem when making an urea+tip3p water box When trying to set up an energy minimization with gromacs-5.1 I

[gmx-users] gromacs-5.1 with charmm36.ff

2015-09-10 Thread Krzysztof Kuczera
Hi I have run into a strange problem when making an urea+tip3p water box When trying to set up an energy minimization with gromacs-5.1 I get a grompp error: Program gmx grompp, VERSION 5.1 Source code file: /home/kuczera/prog/gromacs-5.1/src/gromacs/gmxpreprocess/toppush.c, line: 908

Re: [gmx-users] gromacs-5.1 with charmm36.ff

2015-09-10 Thread Justin Lemkul
On 9/10/15 6:17 PM, Krzysztof Kuczera wrote: Hi I have run into a strange problem when making an urea+tip3p water box When trying to set up an energy minimization with gromacs-5.1 I get a grompp error: Program gmx grompp, VERSION 5.1 Source code file: