Re: [gmx-users] Regarding too many LINCS warnings for bicarbonate ion

2019-08-15 Thread David van der Spoel
Den 2019-08-16 kl. 06:45, skrev Apramita Chand: Dear Gromacs users, I am trying to use bicarbonate ions in my simulations employing AMBER99SBILDN ff in GROMACS 5.1.4. For that I've used the antechamber and acpype utilities to generate the parameters for Bicarbonate with RESP charges at HF/6-31G*

[gmx-users] Regarding too many LINCS warnings for bicarbonate ion

2019-08-15 Thread Apramita Chand
Dear Gromacs users, I am trying to use bicarbonate ions in my simulations employing AMBER99SBILDN ff in GROMACS 5.1.4. For that I've used the antechamber and acpype utilities to generate the parameters for Bicarbonate with RESP charges at HF/6-31G* level of theory. No matter how many times I

Re: [gmx-users] Regarding too many LINCS warnings

2015-12-13 Thread Justin Lemkul
On 12/13/15 1:00 PM, Raju Lunkad wrote: Dear all Gromacs Users, In one of my simulations when I use the command mdrun -v -deffnm nvt I face with this fatal error: Too many LINCS warnings (1056) I dont know what does it mean and how can I fix it!

[gmx-users] Regarding too many LINCS warnings

2015-12-13 Thread Raju Lunkad
Dear all Gromacs Users, In one of my simulations when I use the command mdrun -v -deffnm nvt I face with this fatal error: Too many LINCS warnings (1056) I dont know what does it mean and how can I fix it! Regards, Raju Lunkad -- Gromacs Users mailing list * Please search the archive at