Re: [gmx-users] Re: gmx-users Digest, Vol 113, Issue 101

2013-09-23 Thread Justin Lemkul
On 9/23/13 3:28 AM, Jonathan Saboury wrote: That said, there is an spc.itp within the AMBER subdirectories that needs to be #included more explicitly, i.e. #include "amber99sb.ff/spc.itp" May I ask why you are using SPC? The AMBER force fields were parametrized with TIP3P, so I see no via

[gmx-users] Re: gmx-users Digest, Vol 113, Issue 101

2013-09-23 Thread Jonathan Saboury
>That said, there is an spc.itp within the AMBER subdirectories that needs to be >#included more explicitly, i.e. #include "amber99sb.ff/spc.itp" > >May I ask why you are using SPC? The AMBER force fields were parametrized with >TIP3P, so I see no viable reason to use a different water model. Ah,