Re: [gmx-users] about counterions

Rui Li wrote: Dear Mark Thank you for your reply Do you mean I can ignore the charge? Only if you want an expensive random number generator. If the topology is broken, what should I do? I already answered this. Appearing not to read the detailed reply that someone gave up their time to w

Re: [gmx-users] about counterions

Dear Mark Thank you for your reply Do you mean I can ignore the charge? If the topology is broken, what should I do? ÔÚÄúµÄÀ´ÐÅÖÐÔø¾­Ìáµ½: >From: Mark Abraham <[EMAIL PROTECTED]> >Reply-To: Discussion list for GROMACS users >To: Discussion list for GROMACS users >Subje

Re: [gmx-users] about counterions

Rui Li wrote: Dear all, I am new to gmx. When I run grompp, it prompt: System has non-zero total charge: 1.172000e+01 The number isn't integer, So how many counterions I should add? Never mind about ions, probably your topology is broken before you got started :-) Check your capping groups. I

[gmx-users] about counterions

Dear all, I am new to gmx. When I run grompp, it prompt: System has non-zero total charge: 1.172000e+01 The number isn't integer, So how many counterions I should add? Any reply is appreciated. ___ gmx-users mailing listgmx-users@gromacs.org http:/