[gmx-users] Are the constraint forces included in the forces outputed in the trr file?

Dear GROMACS list members, Could you please tell me if the constraint forces are included in the forces outputed in the trr file, or just used to propagate the system? Thanks a lot! Pu _ Express yourself instantly with MSN M

Re: [gmx-users] Are the constraint forces included intheforcesoutputed in the

Could you please tell me if the constraint forces are included in the forces outputed in the trr file? Constraint forces are not included. We should state this somewhere in the manual. I wondered about this before as well. Shouldn't we include them anyway? It is quite important when you us

[gmx-users] Has the forces for virtual sites in the trr file been reditributed?

Dear GROMACS list members, I have another question on the force data in trr files. For the TIP4P model, there is one virtual site. I am wondering if the forces on the virtual sites and the other related atoms have been redistributed before they are written in the trr file. Thank you ve

Re: [gmx-users] Has the forces for virtual sites in the trr filebeen reditributed?

Yes they have. You can also see that the force on the virtual site is zero. Got it! Thanks a lot _ Express yourself instantly with MSN Messenger! Download today it's FREE! http://messenger.msn.click-url.com/go/onm00200471ave/