Re: [gmx-users] Regarding mdrunfor small organic molecules

2011-08-12 Thread Justin A. Lemkul
Ravi Kumar Venkatraman wrote: I could not find out what is wrong I tried add to add #include "ions.itp" and #ifdef but it is not successful. "SOL" is water, not ions. #include an appropriate water model. -Justin Fatal error: No such moleculetype SOL Please help me. I got stuck with thi

Re: [gmx-users] Regarding mdrunfor small organic molecules

2011-08-12 Thread Justin A. Lemkul
Ravi Kumar Venkatraman wrote: Dear All, When I try to grompp to generate .tpr file for mdrun from topology generated by prodrg I am getting the following error. Generated 279 of the 1225 non-bonded parameter combinations Excluding 3 bonded neighbours molecule type 'PRODRG' --

[gmx-users] Regarding mdrunfor small organic molecules

2011-08-12 Thread Ravi Kumar Venkatraman
Dear All, When I try to grompp to generate .tpr file for mdrun from topology generated by prodrg I am getting the following error. Generated 279 of the 1225 non-bonded parameter combinations Excluding 3 bonded neighbours molecule type 'PRODRG'