hi users,
I want to simulate a position restraint md.
pdb2gmx creates a correct protein.top and a posre.itp file.
but when I use " define = -DPOSRES" I have this error:
Step 1004, time 2.008 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.026978, max 1.366297 (between atoms 646 and 647)
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
646 647 90.0 0.2562 0.2366 0.1000
and the simulation gives me a fatal error...
in my gro file atom 646 and 647 are:
65ASN N 646 8.608 5.187 2.517
65ASN H 647 8.510 5.206 2.518
please, give me some tips...
Alessandro
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